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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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/Z0_Z1_3D_avec_aide_2-fa937f0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Z0_Z1_3D_avec_aide_2-fa937f0f/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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -630.253411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.253411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.969711 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -156.493 Base-Backbone interact. energy: 0.071 local terms energy: -195.799400 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -575.901683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017098 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -160.449 Base-Backbone interact. energy: 0.257 local terms energy: -186.054884 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -637.670241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.713727 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.964 local terms energy: -202.618291 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -43.957 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -627.689732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.019608 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.443 local terms energy: -201.747096 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -531.859194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071283 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -144.558 Base-Backbone interact. energy: -1.855 local terms energy: -171.980789 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 6.212 (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: 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -691.627484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.627484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.088683 (E_RNA) where: Base-Base interactions energy: -479.512 where: short stacking energy: -186.477 Base-Backbone interact. energy: -1.260 local terms energy: -213.316217 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 2.461 (S_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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -636.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.633463 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -179.171 Base-Backbone interact. energy: 1.124 local terms energy: -203.665694 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -551.215473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.215473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.153830 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -153.873 Base-Backbone interact. energy: 0.548 local terms energy: -178.501289 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -731.718111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.718111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.742826 (E_RNA) where: Base-Base interactions energy: -486.667 where: short stacking energy: -198.143 Base-Backbone interact. energy: 0.176 local terms energy: -247.988648 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -655.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.753043 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.096 local terms energy: -220.319440 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -44.787 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: 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -589.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072389 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -167.623 Base-Backbone interact. energy: 0.083 local terms energy: -184.532384 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -543.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194269 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -140.686 Base-Backbone interact. energy: -2.650 local terms energy: -170.453956 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 14.294 (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: 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -748.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.224895 (E_RNA) where: Base-Base interactions energy: -522.186 where: short stacking energy: -207.580 Base-Backbone interact. energy: -0.171 local terms energy: -226.867342 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -675.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.140504 (E_RNA) where: Base-Base interactions energy: -458.101 where: short stacking energy: -187.212 Base-Backbone interact. energy: -1.362 local terms energy: -220.032072 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -602.406561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.730446 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.951 local terms energy: -196.263627 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -631.350263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.350263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.448436 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -176.583 Base-Backbone interact. energy: -1.298 local terms energy: -186.055839 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -47.161 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: 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -563.839170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266070 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -152.722 Base-Backbone interact. energy: 0.463 local terms energy: -204.822073 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 8.427 (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: 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -746.514553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.514553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.557903 (E_RNA) where: Base-Base interactions energy: -531.639 where: short stacking energy: -210.083 Base-Backbone interact. energy: 0.114 local terms energy: -228.033672 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 13.043 (S_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: 10 Temperature: 1.050000 Total energy: -741.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.931834 (E_RNA) where: Base-Base interactions energy: -506.580 where: short stacking energy: -198.778 Base-Backbone interact. energy: 0.272 local terms energy: -236.623618 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -51.831 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -722.452727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.452727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.456020 (E_RNA) where: Base-Base interactions energy: -494.407 where: short stacking energy: -198.536 Base-Backbone interact. energy: -0.805 local terms energy: -229.244193 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -54.106 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -648.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.126043 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.605 local terms energy: -220.424271 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -649.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.734081 (E_RNA) where: Base-Base interactions energy: -452.142 where: short stacking energy: -179.741 Base-Backbone interact. energy: 0.040 local terms energy: -201.509132 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -592.539875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660943 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -160.092 Base-Backbone interact. energy: 2.676 local terms energy: -197.763730 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 11.121 (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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -604.219453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414208 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -152.297 Base-Backbone interact. energy: 0.411 local terms energy: -192.787759 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -35.148 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: 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -768.090067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.090067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.853735 (E_RNA) where: Base-Base interactions energy: -538.972 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.459 local terms energy: -243.422612 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 14.764 (S_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: 11 Temperature: 1.050000 Total energy: -762.127436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.127436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670283 (E_RNA) where: Base-Base interactions energy: -528.429 where: short stacking energy: -227.164 Base-Backbone interact. energy: -0.650 local terms energy: -235.591620 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -718.306246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.481290 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -207.825 Base-Backbone interact. energy: 0.102 local terms energy: -230.362589 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 4.175 (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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -633.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.118456 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -174.827 Base-Backbone interact. energy: -1.475 local terms energy: -199.556251 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -647.679402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.679402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.741798 (E_RNA) where: Base-Base interactions energy: -470.776 where: short stacking energy: -172.349 Base-Backbone interact. energy: -1.816 local terms energy: -177.150177 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -36.105 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -614.495987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914373 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -170.359 Base-Backbone interact. energy: 0.127 local terms energy: -187.412715 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -650.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.041606 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -181.192 Base-Backbone interact. energy: -0.503 local terms energy: -204.958020 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -768.509631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.509631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.769703 (E_RNA) where: Base-Base interactions energy: -519.590 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.824 local terms energy: -251.356234 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 3.260 (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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -739.213309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.213309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.251286 (E_RNA) where: Base-Base interactions energy: -506.959 where: short stacking energy: -202.292 Base-Backbone interact. energy: 4.566 local terms energy: -251.951882 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -715.337796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.447624 (E_RNA) where: Base-Base interactions energy: -513.496 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.986 local terms energy: -204.965034 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -622.572201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.572201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.875298 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -172.261 Base-Backbone interact. energy: -2.236 local terms energy: -190.127826 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -653.336294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.275231 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.240 local terms energy: -197.964293 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -647.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.755740 (E_RNA) where: Base-Base interactions energy: -460.611 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.663 local terms energy: -189.481669 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -688.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.296945 (E_RNA) where: Base-Base interactions energy: -504.270 where: short stacking energy: -199.508 Base-Backbone interact. energy: -1.295 local terms energy: -184.732130 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -798.691262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.691262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.010882 (E_RNA) where: Base-Base interactions energy: -541.402 where: short stacking energy: -232.215 Base-Backbone interact. energy: -0.948 local terms energy: -262.886392 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -792.254250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.254250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.180493 (E_RNA) where: Base-Base interactions energy: -555.799 where: short stacking energy: -230.056 Base-Backbone interact. energy: -0.280 local terms energy: -239.101357 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -778.360413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.360413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.506217 (E_RNA) where: Base-Base interactions energy: -531.217 where: short stacking energy: -230.148 Base-Backbone interact. energy: -1.978 local terms energy: -247.311582 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -719.169462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.169462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.872766 (E_RNA) where: Base-Base interactions energy: -513.230 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.685 local terms energy: -218.957829 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -710.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.048098 (E_RNA) where: Base-Base interactions energy: -484.281 where: short stacking energy: -184.103 Base-Backbone interact. energy: -1.765 local terms energy: -226.002914 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -48.606 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -602.205271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.587910 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -158.283 Base-Backbone interact. energy: 2.592 local terms energy: -208.898113 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -687.619573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.619573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728140 (E_RNA) where: Base-Base interactions energy: -479.650 where: short stacking energy: -199.179 Base-Backbone interact. energy: -0.671 local terms energy: -208.407094 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -41.749 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -610.469928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.499973 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -153.014 Base-Backbone interact. energy: -1.331 local terms energy: -198.189465 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -39.375 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: 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -800.500201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.500201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.380842 (E_RNA) where: Base-Base interactions energy: -549.254 where: short stacking energy: -235.868 Base-Backbone interact. energy: -0.414 local terms energy: -263.460873 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -782.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.716948 (E_RNA) where: Base-Base interactions energy: -536.531 where: short stacking energy: -219.499 Base-Backbone interact. energy: -0.212 local terms energy: -248.972993 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -741.312604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.312604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.833125 (E_RNA) where: Base-Base interactions energy: -508.567 where: short stacking energy: -207.870 Base-Backbone interact. energy: -1.398 local terms energy: -233.903035 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 2.521 (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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -726.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.511217 (E_RNA) where: Base-Base interactions energy: -511.630 where: short stacking energy: -205.277 Base-Backbone interact. energy: -0.786 local terms energy: -214.094994 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -641.097201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.097201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.673660 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.449 local terms energy: -220.686950 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 14.576 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -737.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.861529 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -210.544 Base-Backbone interact. energy: 0.819 local terms energy: -229.873929 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -605.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.411121 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -153.719 Base-Backbone interact. energy: -1.575 local terms energy: -188.719115 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -681.669604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.669604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.181131 (E_RNA) where: Base-Base interactions energy: -462.771 where: short stacking energy: -193.180 Base-Backbone interact. energy: -0.906 local terms energy: -222.504119 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 4.512 (S_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: -785.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.331289 (E_RNA) where: Base-Base interactions energy: -529.084 where: short stacking energy: -221.580 Base-Backbone interact. energy: 0.678 local terms energy: -262.925298 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -805.196363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.196363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.716078 (E_RNA) where: Base-Base interactions energy: -565.619 where: short stacking energy: -240.202 Base-Backbone interact. energy: -0.687 local terms energy: -242.409391 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 3.520 (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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -783.471497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.471497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.313673 (E_RNA) where: Base-Base interactions energy: -541.963 where: short stacking energy: -225.932 Base-Backbone interact. energy: -1.168 local terms energy: -241.182647 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -70.589 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -712.561418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.561418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.795905 (E_RNA) where: Base-Base interactions energy: -504.342 where: short stacking energy: -207.934 Base-Backbone interact. energy: -1.001 local terms energy: -208.452887 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -52.718 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -762.654430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.654430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.486653 (E_RNA) where: Base-Base interactions energy: -532.137 where: short stacking energy: -222.420 Base-Backbone interact. energy: -0.193 local terms energy: -231.157015 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -60.020 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -610.225878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.225878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805184 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -150.371 Base-Backbone interact. energy: -2.475 local terms energy: -200.611137 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -678.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.681029 (E_RNA) where: Base-Base interactions energy: -462.978 where: short stacking energy: -192.616 Base-Backbone interact. energy: 0.130 local terms energy: -217.832881 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -57.619 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -588.218102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461487 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.393 local terms energy: -186.531502 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 13.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -777.771653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.771653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.520005 (E_RNA) where: Base-Base interactions energy: -543.899 where: short stacking energy: -228.349 Base-Backbone interact. energy: -0.026 local terms energy: -238.595426 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 4.748 (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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -799.705826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.705826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.466935 (E_RNA) where: Base-Base interactions energy: -559.546 where: short stacking energy: -228.604 Base-Backbone interact. energy: -0.337 local terms energy: -240.584211 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -59.877 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -768.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.580061 (E_RNA) where: Base-Base interactions energy: -535.255 where: short stacking energy: -230.236 Base-Backbone interact. energy: 0.003 local terms energy: -235.327908 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -735.275568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.275568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.535659 (E_RNA) where: Base-Base interactions energy: -530.700 where: short stacking energy: -206.805 Base-Backbone interact. energy: 5.103 local terms energy: -209.937980 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -749.457255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.457255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.156821 (E_RNA) where: Base-Base interactions energy: -515.359 where: short stacking energy: -201.969 Base-Backbone interact. energy: -0.371 local terms energy: -234.426734 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -54.356 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -701.609474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.609474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.457429 (E_RNA) where: Base-Base interactions energy: -473.928 where: short stacking energy: -189.055 Base-Backbone interact. energy: -1.056 local terms energy: -230.473095 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 3.848 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -649.116368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.116368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.313988 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -176.217 Base-Backbone interact. energy: -2.445 local terms energy: -208.479357 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -531.203104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340890 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.897 local terms energy: -175.560201 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 17.138 (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: 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: -819.327245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.327245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.084787 (E_RNA) where: Base-Base interactions energy: -567.099 where: short stacking energy: -230.222 Base-Backbone interact. energy: -1.392 local terms energy: -251.968860 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -779.272387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.272387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.175205 (E_RNA) where: Base-Base interactions energy: -541.646 where: short stacking energy: -226.237 Base-Backbone interact. energy: -0.716 local terms energy: -244.812932 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 7.903 (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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -786.211739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.211739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.981470 (E_RNA) where: Base-Base interactions energy: -548.707 where: short stacking energy: -223.628 Base-Backbone interact. energy: -2.602 local terms energy: -237.672742 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -742.498767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.498767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.031587 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -206.640 Base-Backbone interact. energy: -1.195 local terms energy: -225.362152 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -724.771295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.771295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.662920 (E_RNA) where: Base-Base interactions energy: -507.346 where: short stacking energy: -206.229 Base-Backbone interact. energy: 1.085 local terms energy: -220.401965 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.646 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: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -724.622196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.058328 (E_RNA) where: Base-Base interactions energy: -503.731 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.932 local terms energy: -220.394760 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -612.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119920 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.909 local terms energy: -196.669906 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -36.305 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -649.242555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.242555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.717814 (E_RNA) where: Base-Base interactions energy: -462.239 where: short stacking energy: -169.240 Base-Backbone interact. energy: -1.025 local terms energy: -191.793844 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -507.487811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.487811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977691 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.246 local terms energy: -152.125417 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 10.490 (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: 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: -818.145210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.145210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.375975 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -222.317 Base-Backbone interact. energy: -0.146 local terms energy: -267.016655 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -66.871 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -780.810225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.810225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273099 (E_RNA) where: Base-Base interactions energy: -541.662 where: short stacking energy: -229.398 Base-Backbone interact. energy: -0.493 local terms energy: -240.118028 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -769.231569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.231569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.825223 (E_RNA) where: Base-Base interactions energy: -544.117 where: short stacking energy: -222.617 Base-Backbone interact. energy: -1.637 local terms energy: -225.071060 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -59.239 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -729.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.764010 (E_RNA) where: Base-Base interactions energy: -507.958 where: short stacking energy: -191.264 Base-Backbone interact. energy: 0.387 local terms energy: -223.192436 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -48.678 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -745.815785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.815785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.704699 (E_RNA) where: Base-Base interactions energy: -515.262 where: short stacking energy: -207.052 Base-Backbone interact. energy: 0.451 local terms energy: -231.894476 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -57.583 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -726.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.769647 (E_RNA) where: Base-Base interactions energy: -505.963 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.395 local terms energy: -220.411777 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -626.515168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.515168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.445032 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.869 local terms energy: -206.959706 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 6.930 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -608.280064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.252251 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.676 local terms energy: -212.059298 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -564.489886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142971 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.849 local terms energy: -177.160324 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -807.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.222394 (E_RNA) where: Base-Base interactions energy: -555.014 where: short stacking energy: -232.138 Base-Backbone interact. energy: 0.782 local terms energy: -254.990146 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -794.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.690445 (E_RNA) where: Base-Base interactions energy: -545.516 where: short stacking energy: -236.089 Base-Backbone interact. energy: 0.726 local terms energy: -254.233181 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -759.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.065456 (E_RNA) where: Base-Base interactions energy: -532.338 where: short stacking energy: -211.056 Base-Backbone interact. energy: -2.429 local terms energy: -225.299096 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -57.558 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -748.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.777956 (E_RNA) where: Base-Base interactions energy: -503.017 where: short stacking energy: -196.017 Base-Backbone interact. energy: 3.272 local terms energy: -251.033105 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -58.735 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -739.129371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.129371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.610651 (E_RNA) where: Base-Base interactions energy: -513.224 where: short stacking energy: -204.769 Base-Backbone interact. energy: -0.447 local terms energy: -228.939260 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 3.481 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -720.363556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.363556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.960376 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -193.142 Base-Backbone interact. energy: -1.695 local terms energy: -212.557617 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -50.743 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -606.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415002 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -157.610 Base-Backbone interact. energy: 4.803 local terms energy: -202.384984 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -597.904507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750831 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -165.592 Base-Backbone interact. energy: 2.279 local terms energy: -188.845756 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -577.291336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.756881 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.035 local terms energy: -185.760150 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 13.466 (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: 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: -812.135573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.135573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.538609 (E_RNA) where: Base-Base interactions energy: -562.684 where: short stacking energy: -223.201 Base-Backbone interact. energy: -1.167 local terms energy: -250.084416 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -815.613754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.613754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.133976 (E_RNA) where: Base-Base interactions energy: -569.407 where: short stacking energy: -229.404 Base-Backbone interact. energy: -0.196 local terms energy: -246.630468 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -778.667411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.667411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543205 (E_RNA) where: Base-Base interactions energy: -531.445 where: short stacking energy: -224.643 Base-Backbone interact. energy: 2.617 local terms energy: -251.249960 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -740.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.306795 (E_RNA) where: Base-Base interactions energy: -506.357 where: short stacking energy: -209.106 Base-Backbone interact. energy: 1.374 local terms energy: -237.323395 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -53.913 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -745.424119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.424119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.958367 (E_RNA) where: Base-Base interactions energy: -512.609 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.501 local terms energy: -233.848926 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -59.868 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -785.356870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.356870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.872683 (E_RNA) where: Base-Base interactions energy: -573.547 where: short stacking energy: -230.227 Base-Backbone interact. energy: -0.605 local terms energy: -211.720348 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -612.861704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.861704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.000360 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.034 local terms energy: -211.869104 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 9.139 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -585.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729776 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.001 local terms energy: -190.210191 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -597.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265258 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -162.943 Base-Backbone interact. energy: 0.869 local terms energy: -178.175793 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 4.192 (S_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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -823.820950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.354032 (E_RNA) where: Base-Base interactions energy: -563.531 where: short stacking energy: -238.389 Base-Backbone interact. energy: -1.750 local terms energy: -261.072907 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -69.255 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -803.002606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.002606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.722583 (E_RNA) where: Base-Base interactions energy: -560.155 where: short stacking energy: -218.782 Base-Backbone interact. energy: 0.922 local terms energy: -244.554609 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -766.724380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.724380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.065241 (E_RNA) where: Base-Base interactions energy: -528.151 where: short stacking energy: -217.196 Base-Backbone interact. energy: -1.902 local terms energy: -240.034016 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -715.510644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.510644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.034871 (E_RNA) where: Base-Base interactions energy: -512.612 where: short stacking energy: -201.773 Base-Backbone interact. energy: -0.007 local terms energy: -203.416375 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -753.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.080131 (E_RNA) where: Base-Base interactions energy: -529.635 where: short stacking energy: -199.485 Base-Backbone interact. energy: -1.556 local terms energy: -223.889815 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -60.540 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -705.129302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.129302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.145261 (E_RNA) where: Base-Base interactions energy: -481.969 where: short stacking energy: -199.682 Base-Backbone interact. energy: 0.336 local terms energy: -226.512492 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -642.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.994348 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.041 local terms energy: -218.120540 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -608.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924131 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -170.527 Base-Backbone interact. energy: -1.004 local terms energy: -206.365059 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -594.420529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193995 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -143.578 Base-Backbone interact. energy: 1.392 local terms energy: -194.570397 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 5.773 (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: 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -819.263640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.263640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.585197 (E_RNA) where: Base-Base interactions energy: -558.008 where: short stacking energy: -223.846 Base-Backbone interact. energy: 0.939 local terms energy: -269.515679 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -827.963942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.963942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.606513 (E_RNA) where: Base-Base interactions energy: -566.031 where: short stacking energy: -222.061 Base-Backbone interact. energy: -1.237 local terms energy: -261.338648 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -65.515 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -761.465755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.465755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.126763 (E_RNA) where: Base-Base interactions energy: -526.611 where: short stacking energy: -222.592 Base-Backbone interact. energy: -1.874 local terms energy: -235.641748 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -737.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.397671 (E_RNA) where: Base-Base interactions energy: -497.808 where: short stacking energy: -202.485 Base-Backbone interact. energy: -0.508 local terms energy: -243.081598 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -771.854632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.854632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.582446 (E_RNA) where: Base-Base interactions energy: -533.324 where: short stacking energy: -215.953 Base-Backbone interact. energy: -1.797 local terms energy: -237.461908 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -62.137 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -713.719674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.719674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.751133 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -197.085 Base-Backbone interact. energy: -0.868 local terms energy: -233.341189 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 4.031 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -631.850177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.850177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.216631 (E_RNA) where: Base-Base interactions energy: -452.450 where: short stacking energy: -190.036 Base-Backbone interact. energy: -1.227 local terms energy: -191.539469 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -599.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383410 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -155.065 Base-Backbone interact. energy: -1.575 local terms energy: -191.088090 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -588.473018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.473018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674123 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.336 local terms energy: -203.434871 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -828.859082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.859082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.745511 (E_RNA) where: Base-Base interactions energy: -575.094 where: short stacking energy: -227.728 Base-Backbone interact. energy: -0.918 local terms energy: -253.733568 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -68.807 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -792.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.425046 (E_RNA) where: Base-Base interactions energy: -555.644 where: short stacking energy: -238.119 Base-Backbone interact. energy: -0.574 local terms energy: -242.207373 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -774.898612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.898612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.941230 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -242.088 Base-Backbone interact. energy: 0.456 local terms energy: -249.027663 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -746.649619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.450040 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.926 local terms energy: -241.511143 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 3.800 (S_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: 23 Temperature: 1.150000 Total energy: -750.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.462890 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -198.639 Base-Backbone interact. energy: 0.327 local terms energy: -222.263252 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -697.558624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.738418 (E_RNA) where: Base-Base interactions energy: -484.225 where: short stacking energy: -200.008 Base-Backbone interact. energy: 0.606 local terms energy: -217.120120 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -44.434 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -647.507881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.507881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.973639 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -176.249 Base-Backbone interact. energy: 4.566 local terms energy: -212.179538 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -586.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059470 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -161.899 Base-Backbone interact. energy: 2.548 local terms energy: -185.100115 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -569.186118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877403 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -151.310 Base-Backbone interact. energy: -1.489 local terms energy: -193.303833 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 11.691 (S_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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -838.423465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.423465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.932737 (E_RNA) where: Base-Base interactions energy: -563.204 where: short stacking energy: -215.948 Base-Backbone interact. energy: -0.843 local terms energy: -274.885828 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -790.870861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.843957 (E_RNA) where: Base-Base interactions energy: -536.281 where: short stacking energy: -230.870 Base-Backbone interact. energy: -0.698 local terms energy: -255.864304 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 1.973 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -773.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.139889 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -217.989 Base-Backbone interact. energy: 1.323 local terms energy: -241.443084 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -788.255657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.255657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.227148 (E_RNA) where: Base-Base interactions energy: -553.159 where: short stacking energy: -220.189 Base-Backbone interact. energy: -1.515 local terms energy: -234.553104 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -60.548 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -721.568026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.568026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.797122 (E_RNA) where: Base-Base interactions energy: -499.071 where: short stacking energy: -198.940 Base-Backbone interact. energy: -0.719 local terms energy: -224.007077 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -726.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217493 (E_RNA) where: Base-Base interactions energy: -500.641 where: short stacking energy: -202.514 Base-Backbone interact. energy: -0.782 local terms energy: -226.794409 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -57.343 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -641.062027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.062027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.354190 (E_RNA) where: Base-Base interactions energy: -456.451 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.970 local terms energy: -188.932475 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -561.471705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837115 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.225 local terms energy: -167.529806 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -565.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238931 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.560 local terms energy: -188.283215 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -832.220845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.220845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.281910 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -240.759 Base-Backbone interact. energy: -2.903 local terms energy: -254.113969 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -67.608 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -820.546833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.546833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.977694 (E_RNA) where: Base-Base interactions energy: -557.809 where: short stacking energy: -231.143 Base-Backbone interact. energy: -0.299 local terms energy: -263.869380 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -70.307 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -809.948356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.948356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.870359 (E_RNA) where: Base-Base interactions energy: -551.198 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.583 local terms energy: -259.089819 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -65.708 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -758.697610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.639829 (E_RNA) where: Base-Base interactions energy: -526.434 where: short stacking energy: -211.097 Base-Backbone interact. energy: -0.733 local terms energy: -236.473420 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 4.942 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -713.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.450224 (E_RNA) where: Base-Base interactions energy: -485.954 where: short stacking energy: -213.360 Base-Backbone interact. energy: 1.994 local terms energy: -236.490580 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -685.663117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.663117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.064315 (E_RNA) where: Base-Base interactions energy: -462.024 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.945 local terms energy: -226.095638 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -51.343 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -641.722872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.722872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.275388 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -187.843 Base-Backbone interact. energy: 0.838 local terms energy: -203.424660 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -596.464280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822788 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -156.343 Base-Backbone interact. energy: 0.099 local terms energy: -187.176989 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -591.659147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223536 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.687 local terms energy: -187.964707 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -834.648535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.648535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.175135 (E_RNA) where: Base-Base interactions energy: -591.389 where: short stacking energy: -247.209 Base-Backbone interact. energy: 0.294 local terms energy: -244.080421 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -64.483 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -817.138379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.138379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.297263 (E_RNA) where: Base-Base interactions energy: -563.561 where: short stacking energy: -226.389 Base-Backbone interact. energy: 1.634 local terms energy: -256.370112 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -59.958 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -789.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.491655 (E_RNA) where: Base-Base interactions energy: -532.606 where: short stacking energy: -233.963 Base-Backbone interact. energy: 0.224 local terms energy: -259.109477 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -767.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.515477 (E_RNA) where: Base-Base interactions energy: -526.611 where: short stacking energy: -222.071 Base-Backbone interact. energy: -0.999 local terms energy: -245.905520 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -707.572204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.428086 (E_RNA) where: Base-Base interactions energy: -499.539 where: short stacking energy: -200.787 Base-Backbone interact. energy: 1.250 local terms energy: -211.899222 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -701.102916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.633921 (E_RNA) where: Base-Base interactions energy: -503.773 where: short stacking energy: -201.839 Base-Backbone interact. energy: 1.346 local terms energy: -202.206767 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.689 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -658.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.733950 (E_RNA) where: Base-Base interactions energy: -455.191 where: short stacking energy: -190.749 Base-Backbone interact. energy: 2.266 local terms energy: -211.281421 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -631.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230344 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -164.121 Base-Backbone interact. energy: 1.441 local terms energy: -194.318746 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -48.511 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: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -567.152008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914868 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.933 local terms energy: -164.465184 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -854.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.144613 (E_RNA) where: Base-Base interactions energy: -575.697 where: short stacking energy: -226.665 Base-Backbone interact. energy: -0.594 local terms energy: -278.854194 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -68.039 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -841.057464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.057464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.392878 (E_RNA) where: Base-Base interactions energy: -576.478 where: short stacking energy: -227.760 Base-Backbone interact. energy: -1.418 local terms energy: -263.497405 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -792.510737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.510737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.203943 (E_RNA) where: Base-Base interactions energy: -555.509 where: short stacking energy: -232.056 Base-Backbone interact. energy: -1.623 local terms energy: -242.072380 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -765.332556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.332556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.881099 (E_RNA) where: Base-Base interactions energy: -524.482 where: short stacking energy: -216.147 Base-Backbone interact. energy: 0.375 local terms energy: -242.774028 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -67.613 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -734.751021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.751021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.997571 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -204.062 Base-Backbone interact. energy: 0.544 local terms energy: -241.370428 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -702.796494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.796494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.730782 (E_RNA) where: Base-Base interactions energy: -491.369 where: short stacking energy: -178.801 Base-Backbone interact. energy: 0.458 local terms energy: -213.507549 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -620.268489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.628849 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.948 local terms energy: -200.143280 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -672.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.021757 (E_RNA) where: Base-Base interactions energy: -455.683 where: short stacking energy: -177.374 Base-Backbone interact. energy: -1.359 local terms energy: -218.979375 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -52.859 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -595.940725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.331803 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -154.903 Base-Backbone interact. energy: -1.224 local terms energy: -198.162355 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 3.391 (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: 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -850.939238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.939238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.442745 (E_RNA) where: Base-Base interactions energy: -591.206 where: short stacking energy: -240.629 Base-Backbone interact. energy: 0.693 local terms energy: -260.929157 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.929 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -824.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.439432 (E_RNA) where: Base-Base interactions energy: -561.770 where: short stacking energy: -230.269 Base-Backbone interact. energy: -2.094 local terms energy: -261.575876 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -764.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.367156 (E_RNA) where: Base-Base interactions energy: -528.471 where: short stacking energy: -217.392 Base-Backbone interact. energy: -0.390 local terms energy: -240.506412 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -760.449869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.449869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.365758 (E_RNA) where: Base-Base interactions energy: -515.468 where: short stacking energy: -201.662 Base-Backbone interact. energy: -1.717 local terms energy: -244.180655 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -59.779 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -752.333248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.333248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.269192 (E_RNA) where: Base-Base interactions energy: -511.419 where: short stacking energy: -198.545 Base-Backbone interact. energy: 0.731 local terms energy: -243.581312 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -61.213 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -711.560824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.560824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.505739 (E_RNA) where: Base-Base interactions energy: -494.644 where: short stacking energy: -198.947 Base-Backbone interact. energy: 0.984 local terms energy: -222.266632 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -617.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.734450 (E_RNA) where: Base-Base interactions energy: -440.354 where: short stacking energy: -155.265 Base-Backbone interact. energy: 0.958 local terms energy: -183.338597 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 5.054 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -633.114940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.114940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.873036 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.736 local terms energy: -206.491401 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -44.091 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -658.003214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.003214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.356164 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.215 local terms energy: -216.631619 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -875.403365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.403365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.177139 (E_RNA) where: Base-Base interactions energy: -608.174 where: short stacking energy: -243.418 Base-Backbone interact. energy: -0.759 local terms energy: -267.244573 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -70.843 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -824.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.040139 (E_RNA) where: Base-Base interactions energy: -572.594 where: short stacking energy: -230.006 Base-Backbone interact. energy: -0.354 local terms energy: -254.092068 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 2.496 (S_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: 29 Temperature: 1.050000 Total energy: -750.920985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.920985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.011617 (E_RNA) where: Base-Base interactions energy: -532.885 where: short stacking energy: -215.922 Base-Backbone interact. energy: -1.014 local terms energy: -218.113018 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -59.913 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -741.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.119501 (E_RNA) where: Base-Base interactions energy: -499.047 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.184 local terms energy: -245.888908 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 3.978 (S_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: 29 Temperature: 1.150000 Total energy: -770.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.100820 (E_RNA) where: Base-Base interactions energy: -539.764 where: short stacking energy: -217.024 Base-Backbone interact. energy: -0.851 local terms energy: -230.592197 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -714.569272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.569272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.295837 (E_RNA) where: Base-Base interactions energy: -491.627 where: short stacking energy: -199.473 Base-Backbone interact. energy: -1.761 local terms energy: -222.908061 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -630.430807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.430807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.014178 (E_RNA) where: Base-Base interactions energy: -467.260 where: short stacking energy: -186.862 Base-Backbone interact. energy: -0.842 local terms energy: -169.912811 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -594.065369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216648 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -180.030 Base-Backbone interact. energy: -1.530 local terms energy: -189.213387 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 14.151 (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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -654.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.107913 (E_RNA) where: Base-Base interactions energy: -455.884 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.649 local terms energy: -204.575180 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -887.164941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.164941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.111658 (E_RNA) where: Base-Base interactions energy: -609.764 where: short stacking energy: -252.287 Base-Backbone interact. energy: -0.378 local terms energy: -278.969170 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: 1.947 (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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -866.314786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.314786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.336092 (E_RNA) where: Base-Base interactions energy: -601.413 where: short stacking energy: -246.757 Base-Backbone interact. energy: -0.932 local terms energy: -264.991262 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -786.380266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.380266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.565579 (E_RNA) where: Base-Base interactions energy: -540.533 where: short stacking energy: -250.875 Base-Backbone interact. energy: -0.338 local terms energy: -249.695266 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -808.225029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.225029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.948125 (E_RNA) where: Base-Base interactions energy: -557.899 where: short stacking energy: -221.046 Base-Backbone interact. energy: -1.633 local terms energy: -250.415831 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -61.387 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -781.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.239311 (E_RNA) where: Base-Base interactions energy: -542.337 where: short stacking energy: -222.545 Base-Backbone interact. energy: -0.528 local terms energy: -240.374364 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -65.540 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -750.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611602 (E_RNA) where: Base-Base interactions energy: -525.965 where: short stacking energy: -206.787 Base-Backbone interact. energy: -0.672 local terms energy: -226.974797 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 2.816 (S_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: 30 Temperature: 1.200000 Total energy: -636.133475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.133475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.420109 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -170.856 Base-Backbone interact. energy: -1.579 local terms energy: -193.643889 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -674.538810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.538810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.201432 (E_RNA) where: Base-Base interactions energy: -454.004 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.251 local terms energy: -222.946813 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -45.455 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -652.851823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.851823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.569042 (E_RNA) where: Base-Base interactions energy: -459.016 where: short stacking energy: -179.768 Base-Backbone interact. energy: 0.513 local terms energy: -198.065804 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -564.132810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275158 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -148.247 Base-Backbone interact. energy: -3.538 local terms energy: -186.757078 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -865.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.721363 (E_RNA) where: Base-Base interactions energy: -587.602 where: short stacking energy: -248.737 Base-Backbone interact. energy: -0.414 local terms energy: -277.705678 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -69.416 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -813.946349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.946349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.489139 (E_RNA) where: Base-Base interactions energy: -559.415 where: short stacking energy: -227.992 Base-Backbone interact. energy: -0.671 local terms energy: -254.402945 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -840.549706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.549706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.372435 (E_RNA) where: Base-Base interactions energy: -587.837 where: short stacking energy: -242.080 Base-Backbone interact. energy: -1.375 local terms energy: -253.160296 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 1.823 (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: 31 Temperature: 1.050000 Total energy: -813.504232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.504232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.821089 (E_RNA) where: Base-Base interactions energy: -568.365 where: short stacking energy: -228.066 Base-Backbone interact. energy: 0.392 local terms energy: -245.848462 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -782.696427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.696427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.786462 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -220.351 Base-Backbone interact. energy: -0.964 local terms energy: -226.646996 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -64.373 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -721.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.005188 (E_RNA) where: Base-Base interactions energy: -505.103 where: short stacking energy: -218.376 Base-Backbone interact. energy: -0.729 local terms energy: -217.173767 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -58.223 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -646.540454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.540454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.750114 (E_RNA) where: Base-Base interactions energy: -451.820 where: short stacking energy: -188.387 Base-Backbone interact. energy: -0.750 local terms energy: -202.180013 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -43.820 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -648.318177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.318177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.878576 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -152.872 Base-Backbone interact. energy: -2.113 local terms energy: -215.992822 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -669.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.571719 (E_RNA) where: Base-Base interactions energy: -456.372 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.312 local terms energy: -217.887699 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -546.355179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854933 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -125.487 Base-Backbone interact. energy: 0.425 local terms energy: -177.987194 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -855.713380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.713380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.074275 (E_RNA) where: Base-Base interactions energy: -587.321 where: short stacking energy: -244.040 Base-Backbone interact. energy: -0.211 local terms energy: -268.541671 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -814.533994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.533994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.510147 (E_RNA) where: Base-Base interactions energy: -553.909 where: short stacking energy: -226.703 Base-Backbone interact. energy: -0.975 local terms energy: -260.625691 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -60.619 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -844.356314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.356314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.452225 (E_RNA) where: Base-Base interactions energy: -580.842 where: short stacking energy: -247.558 Base-Backbone interact. energy: -0.883 local terms energy: -264.727170 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -74.543 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -817.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.770454 (E_RNA) where: Base-Base interactions energy: -578.914 where: short stacking energy: -227.436 Base-Backbone interact. energy: 0.690 local terms energy: -239.545887 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -806.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.513605 (E_RNA) where: Base-Base interactions energy: -544.669 where: short stacking energy: -237.279 Base-Backbone interact. energy: 0.755 local terms energy: -264.599971 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 1.888 (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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -724.717411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.717411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.594163 (E_RNA) where: Base-Base interactions energy: -490.870 where: short stacking energy: -177.257 Base-Backbone interact. energy: -1.545 local terms energy: -235.179553 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -641.114421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.114421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.313733 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.946 local terms energy: -203.775132 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 5.199 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -624.123835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.123835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192319 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.427 local terms energy: -193.380645 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -625.158817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.420456 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -175.444 Base-Backbone interact. energy: -1.046 local terms energy: -201.214477 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.573 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -632.909007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.909007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.448409 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.855 local terms energy: -193.167576 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 7.539 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -862.364365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.939231 (E_RNA) where: Base-Base interactions energy: -580.768 where: short stacking energy: -236.034 Base-Backbone interact. energy: -0.108 local terms energy: -282.063934 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -849.595462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.595462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.708158 (E_RNA) where: Base-Base interactions energy: -586.280 where: short stacking energy: -236.890 Base-Backbone interact. energy: -0.550 local terms energy: -265.921996 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -791.400979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.400979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705403 (E_RNA) where: Base-Base interactions energy: -551.165 where: short stacking energy: -222.955 Base-Backbone interact. energy: -0.299 local terms energy: -243.240982 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -64.545 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: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -825.293572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.293572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.703931 (E_RNA) where: Base-Base interactions energy: -567.306 where: short stacking energy: -230.363 Base-Backbone interact. energy: 0.404 local terms energy: -258.802377 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -67.195 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -801.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.147183 (E_RNA) where: Base-Base interactions energy: -558.355 where: short stacking energy: -213.571 Base-Backbone interact. energy: -0.464 local terms energy: -243.328356 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -719.791585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.397555 (E_RNA) where: Base-Base interactions energy: -517.273 where: short stacking energy: -217.364 Base-Backbone interact. energy: 0.492 local terms energy: -205.616805 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 2.606 (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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -598.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375433 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -156.184 Base-Backbone interact. energy: -1.246 local terms energy: -183.224374 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -621.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.431400 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.564 local terms energy: -200.499870 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -617.929842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.140475 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -161.841 Base-Backbone interact. energy: -1.792 local terms energy: -193.266982 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 6.211 (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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -626.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.305397 (E_RNA) where: Base-Base interactions energy: -459.588 where: short stacking energy: -182.726 Base-Backbone interact. energy: 0.679 local terms energy: -172.396707 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -39.390 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -862.292176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.292176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.842733 (E_RNA) where: Base-Base interactions energy: -597.242 where: short stacking energy: -247.757 Base-Backbone interact. energy: -0.131 local terms energy: -265.469796 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -62.027 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -848.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.872862 (E_RNA) where: Base-Base interactions energy: -603.618 where: short stacking energy: -232.777 Base-Backbone interact. energy: -0.542 local terms energy: -245.989168 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -858.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.520112 (E_RNA) where: Base-Base interactions energy: -597.229 where: short stacking energy: -244.554 Base-Backbone interact. energy: -0.859 local terms energy: -263.819639 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -768.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.913424 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -214.379 Base-Backbone interact. energy: 1.090 local terms energy: -234.279092 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -55.675 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -723.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.796045 (E_RNA) where: Base-Base interactions energy: -491.094 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.554 local terms energy: -238.147641 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 6.140 (S_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: 34 Temperature: 1.150000 Total energy: -782.189092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.189092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.540155 (E_RNA) where: Base-Base interactions energy: -542.096 where: short stacking energy: -224.390 Base-Backbone interact. energy: -0.098 local terms energy: -242.098741 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -665.408751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.408751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.232256 (E_RNA) where: Base-Base interactions energy: -456.352 where: short stacking energy: -185.511 Base-Backbone interact. energy: -1.103 local terms energy: -214.777329 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 6.824 (S_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: 34 Temperature: 1.250000 Total energy: -599.613622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.742098 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -160.561 Base-Backbone interact. energy: 1.146 local terms energy: -197.265192 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 10.128 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -634.493520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.493520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.866285 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -174.688 Base-Backbone interact. energy: 2.272 local terms energy: -193.148131 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -574.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150250 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.765 local terms energy: -176.697537 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -42.841 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -868.412935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.412935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.455267 (E_RNA) where: Base-Base interactions energy: -598.511 where: short stacking energy: -239.243 Base-Backbone interact. energy: -1.019 local terms energy: -269.925166 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -858.313804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.313804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.679770 (E_RNA) where: Base-Base interactions energy: -575.028 where: short stacking energy: -240.029 Base-Backbone interact. energy: -0.583 local terms energy: -284.242868 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -849.531686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.531686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.691963 (E_RNA) where: Base-Base interactions energy: -595.496 where: short stacking energy: -228.684 Base-Backbone interact. energy: -0.452 local terms energy: -254.797890 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -766.190605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.190605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.067133 (E_RNA) where: Base-Base interactions energy: -516.123 where: short stacking energy: -211.371 Base-Backbone interact. energy: -1.596 local terms energy: -250.347898 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -732.505118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.505118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.683863 (E_RNA) where: Base-Base interactions energy: -503.493 where: short stacking energy: -203.135 Base-Backbone interact. energy: -0.324 local terms energy: -229.867046 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -51.141 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -775.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.661529 (E_RNA) where: Base-Base interactions energy: -527.529 where: short stacking energy: -205.049 Base-Backbone interact. energy: 0.835 local terms energy: -249.967092 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -60.590 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -657.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403421 (E_RNA) where: Base-Base interactions energy: -458.669 where: short stacking energy: -188.683 Base-Backbone interact. energy: -0.405 local terms energy: -204.330032 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 5.538 (S_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: 35 Temperature: 1.250000 Total energy: -684.157866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.157866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.348579 (E_RNA) where: Base-Base interactions energy: -470.745 where: short stacking energy: -188.596 Base-Backbone interact. energy: -0.354 local terms energy: -215.249488 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -46.770 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: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -593.235381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806971 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.235 local terms energy: -193.867717 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.427 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -588.970996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678879 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.701 local terms energy: -178.793079 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -871.739495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.363509 (E_RNA) where: Base-Base interactions energy: -608.046 where: short stacking energy: -264.802 Base-Backbone interact. energy: -0.257 local terms energy: -265.913862 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -858.251207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.059182 (E_RNA) where: Base-Base interactions energy: -578.158 where: short stacking energy: -234.701 Base-Backbone interact. energy: -0.374 local terms energy: -280.527073 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -73.937 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -866.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.488910 (E_RNA) where: Base-Base interactions energy: -602.112 where: short stacking energy: -263.979 Base-Backbone interact. energy: 0.726 local terms energy: -266.102388 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -739.264346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.412643 (E_RNA) where: Base-Base interactions energy: -504.816 where: short stacking energy: -204.612 Base-Backbone interact. energy: 0.136 local terms energy: -236.732848 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -811.540389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.540389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.399295 (E_RNA) where: Base-Base interactions energy: -556.520 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.985 local terms energy: -254.894125 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -66.300 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -712.266159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.266159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.311478 (E_RNA) where: Base-Base interactions energy: -484.934 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.256 local terms energy: -228.120835 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -703.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.084060 (E_RNA) where: Base-Base interactions energy: -469.834 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.467 local terms energy: -235.783905 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -669.209853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.209853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.933992 (E_RNA) where: Base-Base interactions energy: -484.180 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.772 local terms energy: -188.982206 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.573 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -624.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.912853 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.316 local terms energy: -199.927487 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -579.577420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987006 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -162.925 Base-Backbone interact. energy: 1.815 local terms energy: -194.203287 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -878.164657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.164657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.179774 (E_RNA) where: Base-Base interactions energy: -609.443 where: short stacking energy: -246.590 Base-Backbone interact. energy: -0.637 local terms energy: -269.100303 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -72.753 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -862.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.345465 (E_RNA) where: Base-Base interactions energy: -593.890 where: short stacking energy: -233.820 Base-Backbone interact. energy: -0.545 local terms energy: -268.910612 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -64.462 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -863.880263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.598083 (E_RNA) where: Base-Base interactions energy: -580.847 where: short stacking energy: -233.740 Base-Backbone interact. energy: 0.547 local terms energy: -285.832908 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -826.866206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.866206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.224497 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -238.606 Base-Backbone interact. energy: -0.903 local terms energy: -263.302404 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -745.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.473131 (E_RNA) where: Base-Base interactions energy: -509.325 where: short stacking energy: -210.403 Base-Backbone interact. energy: -0.865 local terms energy: -237.282922 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.123 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -729.535286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.535286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.290477 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -211.896 Base-Backbone interact. energy: -0.972 local terms energy: -230.933196 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 3.755 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -705.081115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.381828 (E_RNA) where: Base-Base interactions energy: -484.891 where: short stacking energy: -203.733 Base-Backbone interact. energy: -0.175 local terms energy: -221.315397 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -55.655 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -638.371312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.685766 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.622 local terms energy: -213.703373 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -647.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.881191 (E_RNA) where: Base-Base interactions energy: -457.592 where: short stacking energy: -189.142 Base-Backbone interact. energy: -0.881 local terms energy: -194.408459 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 5.878 (S_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: 37 Temperature: 1.350000 Total energy: -579.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188971 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.837 local terms energy: -185.913098 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -870.062635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.062635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.475491 (E_RNA) where: Base-Base interactions energy: -594.923 where: short stacking energy: -238.758 Base-Backbone interact. energy: -0.985 local terms energy: -274.567339 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -854.485897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.485897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.214322 (E_RNA) where: Base-Base interactions energy: -589.742 where: short stacking energy: -236.349 Base-Backbone interact. energy: -0.818 local terms energy: -264.654695 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -68.598 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -843.420158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.420158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.884432 (E_RNA) where: Base-Base interactions energy: -567.531 where: short stacking energy: -230.104 Base-Backbone interact. energy: 0.532 local terms energy: -278.885366 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -828.543765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.543765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.912505 (E_RNA) where: Base-Base interactions energy: -561.365 where: short stacking energy: -238.557 Base-Backbone interact. energy: 1.335 local terms energy: -269.301194 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -761.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.205294 (E_RNA) where: Base-Base interactions energy: -529.515 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.410 local terms energy: -232.280379 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -733.716200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.716200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.678132 (E_RNA) where: Base-Base interactions energy: -501.264 where: short stacking energy: -198.951 Base-Backbone interact. energy: 0.609 local terms energy: -234.023788 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 0.962 (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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -702.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.936450 (E_RNA) where: Base-Base interactions energy: -493.357 where: short stacking energy: -191.141 Base-Backbone interact. energy: -0.453 local terms energy: -211.126370 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -647.741126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.373239 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.006 local terms energy: -227.266419 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -55.776 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -643.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.052530 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -182.618 Base-Backbone interact. energy: -1.112 local terms energy: -183.543633 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -572.885110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891321 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -145.997 Base-Backbone interact. energy: 0.783 local terms energy: -191.628773 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 10.006 (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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -893.214810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.214810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.642384 (E_RNA) where: Base-Base interactions energy: -626.456 where: short stacking energy: -240.280 Base-Backbone interact. energy: -1.255 local terms energy: -265.931335 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -62.583 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -862.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.557217 (E_RNA) where: Base-Base interactions energy: -591.455 where: short stacking energy: -248.027 Base-Backbone interact. energy: -1.574 local terms energy: -270.528212 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -71.804 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: 39 Temperature: 1.000000 Total energy: -850.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.250543 (E_RNA) where: Base-Base interactions energy: -590.449 where: short stacking energy: -246.003 Base-Backbone interact. energy: -0.692 local terms energy: -261.109261 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -74.944 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -762.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.090772 (E_RNA) where: Base-Base interactions energy: -515.250 where: short stacking energy: -212.724 Base-Backbone interact. energy: -1.312 local terms energy: -246.529068 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -58.838 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -805.523379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.523379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.257801 (E_RNA) where: Base-Base interactions energy: -560.573 where: short stacking energy: -235.722 Base-Backbone interact. energy: -0.279 local terms energy: -245.405655 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -63.853 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -729.020880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.020880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.926998 (E_RNA) where: Base-Base interactions energy: -499.881 where: short stacking energy: -202.584 Base-Backbone interact. energy: -1.069 local terms energy: -228.977039 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -56.751 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -725.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.334742 (E_RNA) where: Base-Base interactions energy: -510.367 where: short stacking energy: -204.579 Base-Backbone interact. energy: -1.321 local terms energy: -214.646619 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -676.787314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.787314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.243705 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -186.768 Base-Backbone interact. energy: 5.976 local terms energy: -199.374194 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -43.090 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -580.950841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431795 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -157.125 Base-Backbone interact. energy: 2.588 local terms energy: -201.682239 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 8.481 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -580.206232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317142 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -150.540 Base-Backbone interact. energy: 0.465 local terms energy: -180.626119 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 5.111 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -882.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.824600 (E_RNA) where: Base-Base interactions energy: -619.832 where: short stacking energy: -241.013 Base-Backbone interact. energy: 0.054 local terms energy: -263.047402 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -847.488037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.488037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.144439 (E_RNA) where: Base-Base interactions energy: -589.751 where: short stacking energy: -243.778 Base-Backbone interact. energy: 1.996 local terms energy: -260.388758 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -74.512 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -842.277896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.277896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.148863 (E_RNA) where: Base-Base interactions energy: -586.293 where: short stacking energy: -255.865 Base-Backbone interact. energy: -0.127 local terms energy: -257.728853 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -76.286 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -809.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.152180 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -216.614 Base-Backbone interact. energy: -3.145 local terms energy: -258.292549 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -816.297949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.650153 (E_RNA) where: Base-Base interactions energy: -561.889 where: short stacking energy: -241.778 Base-Backbone interact. energy: -0.275 local terms energy: -255.486163 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -736.075623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.075623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.432238 (E_RNA) where: Base-Base interactions energy: -498.353 where: short stacking energy: -204.942 Base-Backbone interact. energy: -0.602 local terms energy: -238.476718 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -55.108 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -724.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.724083 (E_RNA) where: Base-Base interactions energy: -500.220 where: short stacking energy: -202.839 Base-Backbone interact. energy: -0.768 local terms energy: -224.736840 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -52.145 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: 40 Temperature: 1.250000 Total energy: -674.386793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.386793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.449064 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -189.007 Base-Backbone interact. energy: -2.409 local terms energy: -203.337469 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 5.062 (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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -594.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752206 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.919 local terms energy: -188.581569 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 9.834 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -558.428782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679175 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -145.719 Base-Backbone interact. energy: -1.341 local terms energy: -172.916741 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 10.250 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -857.758691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.758691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.791700 (E_RNA) where: Base-Base interactions energy: -583.542 where: short stacking energy: -254.299 Base-Backbone interact. energy: -0.888 local terms energy: -274.361880 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -878.446459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.446459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.523097 (E_RNA) where: Base-Base interactions energy: -599.867 where: short stacking energy: -249.656 Base-Backbone interact. energy: -0.207 local terms energy: -279.463157 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -839.004671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.004671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.757964 (E_RNA) where: Base-Base interactions energy: -577.213 where: short stacking energy: -241.027 Base-Backbone interact. energy: -0.194 local terms energy: -262.350811 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -75.206 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -846.176300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.176300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.758573 (E_RNA) where: Base-Base interactions energy: -578.860 where: short stacking energy: -243.132 Base-Backbone interact. energy: -1.302 local terms energy: -266.596834 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -785.114627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.114627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.966265 (E_RNA) where: Base-Base interactions energy: -539.091 where: short stacking energy: -211.147 Base-Backbone interact. energy: -0.444 local terms energy: -247.431331 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 1.852 (S_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: 41 Temperature: 1.150000 Total energy: -752.773490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.773490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462810 (E_RNA) where: Base-Base interactions energy: -518.976 where: short stacking energy: -205.750 Base-Backbone interact. energy: 1.255 local terms energy: -235.741731 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -722.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.198650 (E_RNA) where: Base-Base interactions energy: -500.960 where: short stacking energy: -203.462 Base-Backbone interact. energy: 0.355 local terms energy: -223.593914 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -652.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.813123 (E_RNA) where: Base-Base interactions energy: -457.380 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.996 local terms energy: -199.437320 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -662.167036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.167036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.287272 (E_RNA) where: Base-Base interactions energy: -448.650 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.925 local terms energy: -219.712159 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -574.914319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243336 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -176.835 Base-Backbone interact. energy: 0.948 local terms energy: -186.550907 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -915.233954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.233954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.494757 (E_RNA) where: Base-Base interactions energy: -634.806 where: short stacking energy: -264.318 Base-Backbone interact. energy: -0.782 local terms energy: -281.155955 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -850.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.221965 (E_RNA) where: Base-Base interactions energy: -588.360 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.299 local terms energy: -262.562851 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -71.822 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -852.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.938812 (E_RNA) where: Base-Base interactions energy: -597.500 where: short stacking energy: -257.012 Base-Backbone interact. energy: -0.832 local terms energy: -254.607275 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -67.721 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -813.066011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.066011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.785746 (E_RNA) where: Base-Base interactions energy: -552.250 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.027 local terms energy: -261.509112 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -73.572 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -754.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.779612 (E_RNA) where: Base-Base interactions energy: -510.013 where: short stacking energy: -193.231 Base-Backbone interact. energy: -1.227 local terms energy: -244.539632 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -50.508 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -757.150367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.150367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.693210 (E_RNA) where: Base-Base interactions energy: -518.503 where: short stacking energy: -209.381 Base-Backbone interact. energy: -1.887 local terms energy: -237.427239 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -713.285624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.285624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.616090 (E_RNA) where: Base-Base interactions energy: -495.806 where: short stacking energy: -188.419 Base-Backbone interact. energy: -1.226 local terms energy: -219.584825 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -54.552 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -708.213964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.585182 (E_RNA) where: Base-Base interactions energy: -486.655 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.709 local terms energy: -221.221108 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -665.231693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.231693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892405 (E_RNA) where: Base-Base interactions energy: -460.751 where: short stacking energy: -176.223 Base-Backbone interact. energy: 3.097 local terms energy: -209.237998 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -49.341 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -606.676387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872097 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.053 local terms energy: -189.561384 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -926.147735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.147735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.169590 (E_RNA) where: Base-Base interactions energy: -640.336 where: short stacking energy: -260.230 Base-Backbone interact. energy: -1.395 local terms energy: -285.438558 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -78.490 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: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -864.001104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.001104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.566344 (E_RNA) where: Base-Base interactions energy: -588.717 where: short stacking energy: -224.930 Base-Backbone interact. energy: -1.906 local terms energy: -273.943791 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -69.684 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -831.559410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.559410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.759039 (E_RNA) where: Base-Base interactions energy: -563.008 where: short stacking energy: -236.782 Base-Backbone interact. energy: 0.619 local terms energy: -270.723688 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -808.209075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.209075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.201701 (E_RNA) where: Base-Base interactions energy: -560.948 where: short stacking energy: -219.532 Base-Backbone interact. energy: -1.065 local terms energy: -247.189123 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -769.805384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.805384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.958106 (E_RNA) where: Base-Base interactions energy: -543.356 where: short stacking energy: -214.113 Base-Backbone interact. energy: 3.273 local terms energy: -230.874832 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -50.003 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -776.814442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.814442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.412954 (E_RNA) where: Base-Base interactions energy: -536.804 where: short stacking energy: -222.307 Base-Backbone interact. energy: -1.303 local terms energy: -239.954084 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -674.921126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.921126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.471913 (E_RNA) where: Base-Base interactions energy: -461.788 where: short stacking energy: -190.905 Base-Backbone interact. energy: 2.396 local terms energy: -220.080018 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -47.013 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -695.183244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.183244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.377420 (E_RNA) where: Base-Base interactions energy: -491.943 where: short stacking energy: -193.070 Base-Backbone interact. energy: -1.720 local terms energy: -202.714402 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 1.194 (S_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: 43 Temperature: 1.300000 Total energy: -670.766204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.766204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.006936 (E_RNA) where: Base-Base interactions energy: -465.901 where: short stacking energy: -174.393 Base-Backbone interact. energy: -2.121 local terms energy: -210.985393 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 8.241 (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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -610.163538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.687718 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.343 local terms energy: -182.717162 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -902.710183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.710183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.147974 (E_RNA) where: Base-Base interactions energy: -609.969 where: short stacking energy: -252.041 Base-Backbone interact. energy: -1.102 local terms energy: -293.076744 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -79.699 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -863.535668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.535668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.600650 (E_RNA) where: Base-Base interactions energy: -593.799 where: short stacking energy: -236.207 Base-Backbone interact. energy: -0.990 local terms energy: -269.812100 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -68.699 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -852.390121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.390121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.603362 (E_RNA) where: Base-Base interactions energy: -584.365 where: short stacking energy: -246.201 Base-Backbone interact. energy: -0.261 local terms energy: -268.977088 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -74.729 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -814.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.843924 (E_RNA) where: Base-Base interactions energy: -562.480 where: short stacking energy: -227.438 Base-Backbone interact. energy: 0.695 local terms energy: -253.138724 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -785.176679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.744848 (E_RNA) where: Base-Base interactions energy: -531.858 where: short stacking energy: -223.690 Base-Backbone interact. energy: -0.655 local terms energy: -253.693553 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -740.310236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.310236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.480557 (E_RNA) where: Base-Base interactions energy: -524.155 where: short stacking energy: -209.350 Base-Backbone interact. energy: 0.552 local terms energy: -217.877308 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -704.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.493941 (E_RNA) where: Base-Base interactions energy: -479.687 where: short stacking energy: -193.349 Base-Backbone interact. energy: 0.651 local terms energy: -227.458079 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -51.032 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -678.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.001793 (E_RNA) where: Base-Base interactions energy: -464.289 where: short stacking energy: -178.978 Base-Backbone interact. energy: -2.138 local terms energy: -213.575148 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -629.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850815 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.519 local terms energy: -192.956329 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -639.172685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.686854 (E_RNA) where: Base-Base interactions energy: -466.631 where: short stacking energy: -190.682 Base-Backbone interact. energy: 2.232 local terms energy: -185.286996 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -909.250655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.250655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.409849 (E_RNA) where: Base-Base interactions energy: -628.103 where: short stacking energy: -265.254 Base-Backbone interact. energy: -1.315 local terms energy: -281.991235 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -78.155 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -873.825879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.825879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.754751 (E_RNA) where: Base-Base interactions energy: -582.099 where: short stacking energy: -240.571 Base-Backbone interact. energy: -1.049 local terms energy: -291.607437 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -830.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.214603 (E_RNA) where: Base-Base interactions energy: -574.042 where: short stacking energy: -230.193 Base-Backbone interact. energy: -0.358 local terms energy: -256.815113 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -60.871 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -790.483247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.483247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.778936 (E_RNA) where: Base-Base interactions energy: -548.576 where: short stacking energy: -208.652 Base-Backbone interact. energy: -1.278 local terms energy: -240.925420 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -68.704 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: 45 Temperature: 1.100000 Total energy: -771.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.308391 (E_RNA) where: Base-Base interactions energy: -527.008 where: short stacking energy: -219.996 Base-Backbone interact. energy: -0.482 local terms energy: -244.975303 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -746.363626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.363626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.133608 (E_RNA) where: Base-Base interactions energy: -513.264 where: short stacking energy: -204.900 Base-Backbone interact. energy: 2.347 local terms energy: -236.215919 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -678.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.957546 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -179.620 Base-Backbone interact. energy: -0.775 local terms energy: -224.634935 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 4.879 (S_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: 45 Temperature: 1.250000 Total energy: -663.254959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.254959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.297641 (E_RNA) where: Base-Base interactions energy: -464.272 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.354 local terms energy: -199.671733 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.259 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -611.231952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.692061 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -176.762 Base-Backbone interact. energy: 4.513 local terms energy: -184.272821 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -35.164 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -623.719633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.719633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.178147 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.660 local terms energy: -196.142423 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -910.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.276113 (E_RNA) where: Base-Base interactions energy: -626.862 where: short stacking energy: -276.037 Base-Backbone interact. energy: -0.654 local terms energy: -285.761000 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -82.575 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: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -853.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.023580 (E_RNA) where: Base-Base interactions energy: -578.378 where: short stacking energy: -240.051 Base-Backbone interact. energy: -0.851 local terms energy: -275.794229 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -74.848 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -828.955003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.955003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.000110 (E_RNA) where: Base-Base interactions energy: -579.051 where: short stacking energy: -248.578 Base-Backbone interact. energy: -0.499 local terms energy: -251.450036 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -810.453980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.453980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.048426 (E_RNA) where: Base-Base interactions energy: -560.634 where: short stacking energy: -231.926 Base-Backbone interact. energy: -0.583 local terms energy: -251.831877 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -66.159 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -767.209017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.585094 (E_RNA) where: Base-Base interactions energy: -532.248 where: short stacking energy: -230.130 Base-Backbone interact. energy: -1.781 local terms energy: -234.556274 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -749.579492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.579492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.353773 (E_RNA) where: Base-Base interactions energy: -512.135 where: short stacking energy: -201.670 Base-Backbone interact. energy: -2.297 local terms energy: -235.920831 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -55.478 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -701.163039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.163039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.957708 (E_RNA) where: Base-Base interactions energy: -479.144 where: short stacking energy: -187.734 Base-Backbone interact. energy: 4.884 local terms energy: -227.698427 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -683.204773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.204773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.043970 (E_RNA) where: Base-Base interactions energy: -493.911 where: short stacking energy: -176.810 Base-Backbone interact. energy: 1.843 local terms energy: -191.976075 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -43.738 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -589.467799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.467799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113180 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -169.834 Base-Backbone interact. energy: 4.581 local terms energy: -187.259477 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 12.645 (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: 46 Temperature: 1.350000 Total energy: -662.222041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.222041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.197297 (E_RNA) where: Base-Base interactions energy: -457.220 where: short stacking energy: -180.462 Base-Backbone interact. energy: -0.958 local terms energy: -210.018713 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -52.136 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: 47 Temperature: 0.900000 Total energy: -903.303563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.303563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.757066 (E_RNA) where: Base-Base interactions energy: -622.822 where: short stacking energy: -259.133 Base-Backbone interact. energy: -0.045 local terms energy: -281.889787 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -81.117 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: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -861.771914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.771914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.729496 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -252.267 Base-Backbone interact. energy: -1.588 local terms energy: -280.501069 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -833.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.291851 (E_RNA) where: Base-Base interactions energy: -566.095 where: short stacking energy: -250.913 Base-Backbone interact. energy: -0.385 local terms energy: -268.811133 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -805.577098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.577098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.069200 (E_RNA) where: Base-Base interactions energy: -555.507 where: short stacking energy: -221.341 Base-Backbone interact. energy: -0.665 local terms energy: -250.897570 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -67.785 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -758.386633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.007290 (E_RNA) where: Base-Base interactions energy: -534.573 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.209 local terms energy: -224.225101 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -62.339 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -726.438668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.438668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.903009 (E_RNA) where: Base-Base interactions energy: -515.561 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.869 local terms energy: -211.472257 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -56.846 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -726.274945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.274945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.512105 (E_RNA) where: Base-Base interactions energy: -482.811 where: short stacking energy: -202.125 Base-Backbone interact. energy: -1.161 local terms energy: -243.539926 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -652.836219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.836219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.206251 (E_RNA) where: Base-Base interactions energy: -456.562 where: short stacking energy: -165.207 Base-Backbone interact. energy: 2.547 local terms energy: -201.191081 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -40.799 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -590.913657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539401 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -159.312 Base-Backbone interact. energy: -1.237 local terms energy: -187.356001 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -676.109967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.109967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.511125 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -188.030 Base-Backbone interact. energy: 1.578 local terms energy: -206.595123 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -54.620 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: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -889.244370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.244370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.712755 (E_RNA) where: Base-Base interactions energy: -614.052 where: short stacking energy: -259.392 Base-Backbone interact. energy: -0.993 local terms energy: -275.667629 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -74.864 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -859.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.286315 (E_RNA) where: Base-Base interactions energy: -587.475 where: short stacking energy: -239.450 Base-Backbone interact. energy: -0.305 local terms energy: -274.506558 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -76.300 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -820.983204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.983204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687514 (E_RNA) where: Base-Base interactions energy: -570.934 where: short stacking energy: -227.124 Base-Backbone interact. energy: -0.334 local terms energy: -250.677683 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -815.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.282099 (E_RNA) where: Base-Base interactions energy: -566.862 where: short stacking energy: -222.517 Base-Backbone interact. energy: -0.606 local terms energy: -248.814556 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -65.330 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -770.568709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.785778 (E_RNA) where: Base-Base interactions energy: -518.139 where: short stacking energy: -212.926 Base-Backbone interact. energy: -1.408 local terms energy: -253.299668 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -752.007549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.007549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.030469 (E_RNA) where: Base-Base interactions energy: -530.492 where: short stacking energy: -221.821 Base-Backbone interact. energy: -1.306 local terms energy: -221.232451 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -693.018909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.018909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.686017 (E_RNA) where: Base-Base interactions energy: -481.698 where: short stacking energy: -193.247 Base-Backbone interact. energy: -0.011 local terms energy: -213.977154 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -45.537 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -714.583251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436927 (E_RNA) where: Base-Base interactions energy: -500.401 where: short stacking energy: -216.586 Base-Backbone interact. energy: -0.849 local terms energy: -214.186507 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -62.105 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -635.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.604593 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -157.819 Base-Backbone interact. energy: 0.472 local terms energy: -212.402866 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -43.367 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -586.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906869 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -159.408 Base-Backbone interact. energy: -1.354 local terms energy: -180.276429 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 4.900 (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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -884.574201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.574201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.559322 (E_RNA) where: Base-Base interactions energy: -614.237 where: short stacking energy: -264.309 Base-Backbone interact. energy: -1.020 local terms energy: -272.240930 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -862.006160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.006160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.588477 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -257.004 Base-Backbone interact. energy: -1.275 local terms energy: -273.459613 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -75.008 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -825.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.707544 (E_RNA) where: Base-Base interactions energy: -565.957 where: short stacking energy: -234.191 Base-Backbone interact. energy: -0.469 local terms energy: -260.281422 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -815.519306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.519306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.769052 (E_RNA) where: Base-Base interactions energy: -553.564 where: short stacking energy: -228.749 Base-Backbone interact. energy: 0.877 local terms energy: -264.786867 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -803.368647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.595437 (E_RNA) where: Base-Base interactions energy: -537.635 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.422 local terms energy: -266.538228 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -67.446 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -752.302879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.302879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.242041 (E_RNA) where: Base-Base interactions energy: -525.403 where: short stacking energy: -213.758 Base-Backbone interact. energy: -0.956 local terms energy: -226.882780 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -692.004249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.004249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.027667 (E_RNA) where: Base-Base interactions energy: -492.578 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.925 local terms energy: -200.525479 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -44.044 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -665.825680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.825680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.862568 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -180.985 Base-Backbone interact. energy: -1.124 local terms energy: -201.202395 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -679.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714084 (E_RNA) where: Base-Base interactions energy: -480.496 where: short stacking energy: -202.489 Base-Backbone interact. energy: -0.189 local terms energy: -202.028642 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -584.928208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715759 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -167.973 Base-Backbone interact. energy: 2.428 local terms energy: -185.369092 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -885.380471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.380471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.492948 (E_RNA) where: Base-Base interactions energy: -606.484 where: short stacking energy: -254.412 Base-Backbone interact. energy: 0.058 local terms energy: -280.067426 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -76.963 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -861.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.041525 (E_RNA) where: Base-Base interactions energy: -588.208 where: short stacking energy: -251.276 Base-Backbone interact. energy: -0.491 local terms energy: -274.342251 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -75.835 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -852.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.029709 (E_RNA) where: Base-Base interactions energy: -580.163 where: short stacking energy: -236.564 Base-Backbone interact. energy: -0.358 local terms energy: -272.509600 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -77.090 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -821.569895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.569895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.874741 (E_RNA) where: Base-Base interactions energy: -569.644 where: short stacking energy: -236.783 Base-Backbone interact. energy: -1.109 local terms energy: -252.069769 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -802.843828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.843828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.839439 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -228.118 Base-Backbone interact. energy: -1.006 local terms energy: -255.682284 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -765.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.602465 (E_RNA) where: Base-Base interactions energy: -531.592 where: short stacking energy: -215.266 Base-Backbone interact. energy: -1.052 local terms energy: -235.173096 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -697.155562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.155562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.873776 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -181.038 Base-Backbone interact. energy: 3.121 local terms energy: -224.403978 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -676.971867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.971867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.387548 (E_RNA) where: Base-Base interactions energy: -485.149 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.914 local terms energy: -194.324970 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 3.416 (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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -728.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.391749 (E_RNA) where: Base-Base interactions energy: -496.214 where: short stacking energy: -196.707 Base-Backbone interact. energy: -0.809 local terms energy: -232.368807 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -58.545 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -580.776448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873233 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -170.112 Base-Backbone interact. energy: 0.269 local terms energy: -176.463662 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -899.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.202384 (E_RNA) where: Base-Base interactions energy: -621.815 where: short stacking energy: -262.239 Base-Backbone interact. energy: -0.394 local terms energy: -277.994171 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -73.661 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -874.238188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.238188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.564390 (E_RNA) where: Base-Base interactions energy: -604.681 where: short stacking energy: -264.630 Base-Backbone interact. energy: -0.388 local terms energy: -269.494599 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -856.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.292001 (E_RNA) where: Base-Base interactions energy: -585.979 where: short stacking energy: -239.226 Base-Backbone interact. energy: -1.505 local terms energy: -269.808135 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -808.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.343442 (E_RNA) where: Base-Base interactions energy: -564.608 where: short stacking energy: -225.759 Base-Backbone interact. energy: -0.055 local terms energy: -244.680168 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -64.538 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -788.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.556315 (E_RNA) where: Base-Base interactions energy: -542.544 where: short stacking energy: -218.357 Base-Backbone interact. energy: 0.584 local terms energy: -246.596902 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -783.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.097207 (E_RNA) where: Base-Base interactions energy: -552.266 where: short stacking energy: -225.294 Base-Backbone interact. energy: -1.204 local terms energy: -231.830010 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -673.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.792341 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -171.523 Base-Backbone interact. energy: 1.002 local terms energy: -212.965493 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -725.675371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.675371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.355837 (E_RNA) where: Base-Base interactions energy: -513.063 where: short stacking energy: -200.908 Base-Backbone interact. energy: -1.970 local terms energy: -211.323191 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -664.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.454150 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -184.225 Base-Backbone interact. energy: 2.255 local terms energy: -215.029977 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -580.575169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816665 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -157.474 Base-Backbone interact. energy: 0.559 local terms energy: -191.464906 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 6.241 (S_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: -887.310427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.310427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.788100 (E_RNA) where: Base-Base interactions energy: -614.800 where: short stacking energy: -269.611 Base-Backbone interact. energy: -0.084 local terms energy: -273.390286 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -867.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.965359 (E_RNA) where: Base-Base interactions energy: -603.356 where: short stacking energy: -255.975 Base-Backbone interact. energy: -0.812 local terms energy: -263.796867 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -71.218 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -843.394050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.394050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.857267 (E_RNA) where: Base-Base interactions energy: -577.563 where: short stacking energy: -244.246 Base-Backbone interact. energy: -0.637 local terms energy: -266.657823 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -782.663827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.663827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.722922 (E_RNA) where: Base-Base interactions energy: -536.928 where: short stacking energy: -216.458 Base-Backbone interact. energy: -1.764 local terms energy: -245.031302 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -788.247417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.247417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.719894 (E_RNA) where: Base-Base interactions energy: -531.725 where: short stacking energy: -216.743 Base-Backbone interact. energy: -0.628 local terms energy: -256.452619 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -778.026351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.026351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.493006 (E_RNA) where: Base-Base interactions energy: -531.248 where: short stacking energy: -210.581 Base-Backbone interact. energy: -0.821 local terms energy: -247.424005 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -60.975 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -734.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.301537 (E_RNA) where: Base-Base interactions energy: -529.052 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.733 local terms energy: -205.516378 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -57.622 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -661.994529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.994529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.913736 (E_RNA) where: Base-Base interactions energy: -463.653 where: short stacking energy: -168.901 Base-Backbone interact. energy: 1.384 local terms energy: -200.644420 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -36.661 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -663.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.959347 (E_RNA) where: Base-Base interactions energy: -468.044 where: short stacking energy: -188.834 Base-Backbone interact. energy: 0.116 local terms energy: -199.031335 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -551.355335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093091 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -146.399 Base-Backbone interact. energy: 4.587 local terms energy: -187.827955 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 7.738 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -882.133846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.133846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.128015 (E_RNA) where: Base-Base interactions energy: -611.562 where: short stacking energy: -248.272 Base-Backbone interact. energy: -0.359 local terms energy: -271.871596 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -852.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.095304 (E_RNA) where: Base-Base interactions energy: -578.959 where: short stacking energy: -242.166 Base-Backbone interact. energy: 0.149 local terms energy: -274.285386 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -68.963 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -848.923764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.923764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.310889 (E_RNA) where: Base-Base interactions energy: -601.403 where: short stacking energy: -231.056 Base-Backbone interact. energy: 0.036 local terms energy: -248.065407 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -818.433965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.433965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.673064 (E_RNA) where: Base-Base interactions energy: -565.731 where: short stacking energy: -224.005 Base-Backbone interact. energy: 0.094 local terms energy: -253.035934 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -802.060878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.060878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.077731 (E_RNA) where: Base-Base interactions energy: -565.377 where: short stacking energy: -228.280 Base-Backbone interact. energy: -1.475 local terms energy: -236.226398 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -65.686 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -764.286951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.286951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.621920 (E_RNA) where: Base-Base interactions energy: -540.520 where: short stacking energy: -200.804 Base-Backbone interact. energy: -0.305 local terms energy: -224.796793 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -767.228054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.228054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.396953 (E_RNA) where: Base-Base interactions energy: -519.525 where: short stacking energy: -209.784 Base-Backbone interact. energy: -1.276 local terms energy: -247.595981 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -65.702 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -661.667624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.667624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.819868 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -182.278 Base-Backbone interact. energy: 1.770 local terms energy: -219.538110 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 3.152 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -652.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.516557 (E_RNA) where: Base-Base interactions energy: -458.307 where: short stacking energy: -186.716 Base-Backbone interact. energy: -1.092 local terms energy: -202.117140 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 9.412 (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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -566.944350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016666 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.259 local terms energy: -190.214710 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -876.946652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.946652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.343599 (E_RNA) where: Base-Base interactions energy: -597.498 where: short stacking energy: -260.742 Base-Backbone interact. energy: -0.784 local terms energy: -279.062009 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -79.068 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -838.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.704465 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -238.999 Base-Backbone interact. energy: -2.488 local terms energy: -267.368492 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -71.657 Dist. restrs. and SS energy: 2.899 (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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -838.043149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.043149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.377835 (E_RNA) where: Base-Base interactions energy: -581.509 where: short stacking energy: -228.154 Base-Backbone interact. energy: -1.117 local terms energy: -255.752104 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -832.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.987099 (E_RNA) where: Base-Base interactions energy: -549.385 where: short stacking energy: -240.469 Base-Backbone interact. energy: -1.072 local terms energy: -282.531003 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -78.399 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -821.392347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.224471 (E_RNA) where: Base-Base interactions energy: -565.674 where: short stacking energy: -223.477 Base-Backbone interact. energy: -1.239 local terms energy: -256.311875 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -73.156 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -785.831620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.831620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.676151 (E_RNA) where: Base-Base interactions energy: -536.390 where: short stacking energy: -221.023 Base-Backbone interact. energy: -1.194 local terms energy: -249.092015 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -741.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.168210 (E_RNA) where: Base-Base interactions energy: -522.819 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.852 local terms energy: -219.496896 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -62.624 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -673.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.223778 (E_RNA) where: Base-Base interactions energy: -487.026 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.059 local terms energy: -191.138635 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -42.693 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -647.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.511351 (E_RNA) where: Base-Base interactions energy: -465.550 where: short stacking energy: -186.456 Base-Backbone interact. energy: -0.328 local terms energy: -187.633118 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 6.347 (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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -570.542511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811384 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -159.089 Base-Backbone interact. energy: 1.800 local terms energy: -167.809900 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -909.785208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.785208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.812354 (E_RNA) where: Base-Base interactions energy: -613.466 where: short stacking energy: -257.415 Base-Backbone interact. energy: -1.370 local terms energy: -295.976250 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -88.960 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: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -848.057024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.057024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.065296 (E_RNA) where: Base-Base interactions energy: -591.906 where: short stacking energy: -245.795 Base-Backbone interact. energy: -0.458 local terms energy: -257.701161 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -75.931 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -838.617742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.617742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.670666 (E_RNA) where: Base-Base interactions energy: -580.140 where: short stacking energy: -243.215 Base-Backbone interact. energy: 0.567 local terms energy: -261.097870 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -807.115148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.115148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.297277 (E_RNA) where: Base-Base interactions energy: -558.859 where: short stacking energy: -226.886 Base-Backbone interact. energy: -0.464 local terms energy: -248.974048 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -815.051276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.051276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.717160 (E_RNA) where: Base-Base interactions energy: -561.130 where: short stacking energy: -227.406 Base-Backbone interact. energy: -0.029 local terms energy: -254.557842 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -790.816176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.816176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.716339 (E_RNA) where: Base-Base interactions energy: -548.145 where: short stacking energy: -229.317 Base-Backbone interact. energy: -0.800 local terms energy: -243.771701 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -70.953 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -725.859026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.380851 (E_RNA) where: Base-Base interactions energy: -486.022 where: short stacking energy: -181.868 Base-Backbone interact. energy: 1.473 local terms energy: -241.832387 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -50.664 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -685.996493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.996493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.769588 (E_RNA) where: Base-Base interactions energy: -468.506 where: short stacking energy: -189.178 Base-Backbone interact. energy: 2.203 local terms energy: -221.466255 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -661.311529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.311529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.545396 (E_RNA) where: Base-Base interactions energy: -462.838 where: short stacking energy: -184.248 Base-Backbone interact. energy: -1.095 local terms energy: -204.612342 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 7.234 (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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -560.891301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688284 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -150.739 Base-Backbone interact. energy: 1.242 local terms energy: -181.240181 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 5.797 (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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -924.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.958078 (E_RNA) where: Base-Base interactions energy: -635.224 where: short stacking energy: -261.249 Base-Backbone interact. energy: -1.094 local terms energy: -288.639928 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -80.328 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -847.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.062856 (E_RNA) where: Base-Base interactions energy: -571.901 where: short stacking energy: -240.570 Base-Backbone interact. energy: -0.170 local terms energy: -277.991679 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -73.884 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -841.722643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.722643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.016353 (E_RNA) where: Base-Base interactions energy: -569.407 where: short stacking energy: -243.724 Base-Backbone interact. energy: 0.338 local terms energy: -275.004933 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -820.987111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.987111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.291304 (E_RNA) where: Base-Base interactions energy: -560.604 where: short stacking energy: -225.048 Base-Backbone interact. energy: -1.840 local terms energy: -258.847450 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -801.382884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.382884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.400623 (E_RNA) where: Base-Base interactions energy: -568.699 where: short stacking energy: -224.621 Base-Backbone interact. energy: 0.123 local terms energy: -233.824262 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -65.214 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -783.755121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.755121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.359054 (E_RNA) where: Base-Base interactions energy: -521.626 where: short stacking energy: -221.228 Base-Backbone interact. energy: -0.969 local terms energy: -261.840893 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -688.406675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.406675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.151804 (E_RNA) where: Base-Base interactions energy: -478.464 where: short stacking energy: -195.992 Base-Backbone interact. energy: -0.359 local terms energy: -217.329027 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -680.404763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.404763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922243 (E_RNA) where: Base-Base interactions energy: -490.592 where: short stacking energy: -187.407 Base-Backbone interact. energy: -1.323 local terms energy: -194.006996 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -678.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.794425 (E_RNA) where: Base-Base interactions energy: -468.438 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.076 local terms energy: -212.281002 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -47.426 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -563.725886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458871 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -165.929 Base-Backbone interact. energy: 0.524 local terms energy: -179.362626 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 15.733 (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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -906.310910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.310910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.245296 (E_RNA) where: Base-Base interactions energy: -625.479 where: short stacking energy: -270.110 Base-Backbone interact. energy: 0.213 local terms energy: -282.273856 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -861.669951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.669951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.857416 (E_RNA) where: Base-Base interactions energy: -581.050 where: short stacking energy: -242.650 Base-Backbone interact. energy: -1.244 local terms energy: -280.563431 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -76.291 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -845.550813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.550813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.974871 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -241.651 Base-Backbone interact. energy: 1.968 local terms energy: -268.693331 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -76.485 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: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -850.940341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.940341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.118776 (E_RNA) where: Base-Base interactions energy: -584.022 where: short stacking energy: -241.212 Base-Backbone interact. energy: -0.564 local terms energy: -267.532622 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -71.817 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -787.120717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.120717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.104567 (E_RNA) where: Base-Base interactions energy: -539.112 where: short stacking energy: -213.407 Base-Backbone interact. energy: 1.471 local terms energy: -250.463674 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -727.566847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.566847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.614769 (E_RNA) where: Base-Base interactions energy: -494.643 where: short stacking energy: -199.256 Base-Backbone interact. energy: -1.859 local terms energy: -235.112990 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -753.180056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.180056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.485724 (E_RNA) where: Base-Base interactions energy: -509.885 where: short stacking energy: -215.423 Base-Backbone interact. energy: -1.147 local terms energy: -243.453730 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -64.939 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -679.134066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.134066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.726477 (E_RNA) where: Base-Base interactions energy: -469.753 where: short stacking energy: -177.527 Base-Backbone interact. energy: -1.043 local terms energy: -209.929940 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -38.739 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -687.068812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.068812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.852577 (E_RNA) where: Base-Base interactions energy: -472.831 where: short stacking energy: -195.928 Base-Backbone interact. energy: -0.575 local terms energy: -215.446774 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -630.112511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.112511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.597919 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.951 local terms energy: -200.720431 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -900.427231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.427231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.131188 (E_RNA) where: Base-Base interactions energy: -619.843 where: short stacking energy: -264.582 Base-Backbone interact. energy: -0.947 local terms energy: -280.341464 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -77.427 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -871.984884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.984884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.839945 (E_RNA) where: Base-Base interactions energy: -601.277 where: short stacking energy: -264.367 Base-Backbone interact. energy: -1.017 local terms energy: -271.627907 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -842.400502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.400502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.781588 (E_RNA) where: Base-Base interactions energy: -577.269 where: short stacking energy: -236.335 Base-Backbone interact. energy: -0.395 local terms energy: -265.117191 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -73.513 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -829.244111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.519293 (E_RNA) where: Base-Base interactions energy: -582.390 where: short stacking energy: -237.845 Base-Backbone interact. energy: -1.244 local terms energy: -249.255774 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -772.129890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.129890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788624 (E_RNA) where: Base-Base interactions energy: -541.144 where: short stacking energy: -221.167 Base-Backbone interact. energy: -2.430 local terms energy: -229.214405 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -56.851 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -744.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.095322 (E_RNA) where: Base-Base interactions energy: -514.394 where: short stacking energy: -222.171 Base-Backbone interact. energy: 1.141 local terms energy: -236.842646 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -777.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.292623 (E_RNA) where: Base-Base interactions energy: -551.431 where: short stacking energy: -239.100 Base-Backbone interact. energy: 0.994 local terms energy: -227.856078 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -62.633 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -681.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.442922 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -186.253 Base-Backbone interact. energy: -0.451 local terms energy: -212.274684 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 2.174 (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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -708.145459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.000873 (E_RNA) where: Base-Base interactions energy: -500.309 where: short stacking energy: -198.758 Base-Backbone interact. energy: -1.578 local terms energy: -207.138056 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.855 (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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -580.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578934 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -162.437 Base-Backbone interact. energy: -1.085 local terms energy: -172.166122 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -891.251856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.251856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.805367 (E_RNA) where: Base-Base interactions energy: -612.142 where: short stacking energy: -261.786 Base-Backbone interact. energy: -0.528 local terms energy: -280.812534 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -855.322985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.322985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.387913 (E_RNA) where: Base-Base interactions energy: -588.596 where: short stacking energy: -257.953 Base-Backbone interact. energy: -0.553 local terms energy: -269.239202 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -855.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.463019 (E_RNA) where: Base-Base interactions energy: -575.225 where: short stacking energy: -229.149 Base-Backbone interact. energy: -0.770 local terms energy: -279.467889 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -81.180 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -823.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.369700 (E_RNA) where: Base-Base interactions energy: -561.282 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.891 local terms energy: -262.197031 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -68.321 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -804.874649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.874649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.335544 (E_RNA) where: Base-Base interactions energy: -564.772 where: short stacking energy: -234.427 Base-Backbone interact. energy: -1.220 local terms energy: -242.059751 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -799.636706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.636706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.414300 (E_RNA) where: Base-Base interactions energy: -558.407 where: short stacking energy: -212.943 Base-Backbone interact. energy: -0.708 local terms energy: -241.987791 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -724.844728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.329984 (E_RNA) where: Base-Base interactions energy: -519.497 where: short stacking energy: -208.829 Base-Backbone interact. energy: 0.349 local terms energy: -208.182463 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -683.203816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.203816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.968761 (E_RNA) where: Base-Base interactions energy: -490.503 where: short stacking energy: -191.641 Base-Backbone interact. energy: 0.856 local terms energy: -199.321338 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -654.324447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.324447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.648424 (E_RNA) where: Base-Base interactions energy: -452.483 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.979 local terms energy: -203.186200 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -541.319712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352729 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -140.176 Base-Backbone interact. energy: -1.294 local terms energy: -162.931306 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 6.033 (S_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: -904.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.608717 (E_RNA) where: Base-Base interactions energy: -630.664 where: short stacking energy: -262.520 Base-Backbone interact. energy: -0.901 local terms energy: -274.203551 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -863.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.200152 (E_RNA) where: Base-Base interactions energy: -586.600 where: short stacking energy: -246.484 Base-Backbone interact. energy: -1.075 local terms energy: -278.305785 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -826.798715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.798715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.248009 (E_RNA) where: Base-Base interactions energy: -559.973 where: short stacking energy: -239.961 Base-Backbone interact. energy: -0.207 local terms energy: -267.068475 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -818.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.257685 (E_RNA) where: Base-Base interactions energy: -578.721 where: short stacking energy: -230.544 Base-Backbone interact. energy: 0.086 local terms energy: -240.623160 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -71.728 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -789.559018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.559018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885232 (E_RNA) where: Base-Base interactions energy: -528.421 where: short stacking energy: -213.337 Base-Backbone interact. energy: 0.144 local terms energy: -261.964234 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -795.729758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.729758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.012731 (E_RNA) where: Base-Base interactions energy: -563.327 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.269 local terms energy: -233.416875 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -68.496 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: 60 Temperature: 1.200000 Total energy: -705.083734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.083734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.667604 (E_RNA) where: Base-Base interactions energy: -488.868 where: short stacking energy: -189.428 Base-Backbone interact. energy: 3.421 local terms energy: -225.220674 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -686.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.036489 (E_RNA) where: Base-Base interactions energy: -476.055 where: short stacking energy: -187.210 Base-Backbone interact. energy: -3.252 local terms energy: -208.729347 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -46.611 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -664.042521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.042521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.747904 (E_RNA) where: Base-Base interactions energy: -455.947 where: short stacking energy: -160.048 Base-Backbone interact. energy: 0.081 local terms energy: -212.882323 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 4.705 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -602.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677495 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -147.013 Base-Backbone interact. energy: 1.695 local terms energy: -185.265298 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -39.251 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -900.883836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.883836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.597476 (E_RNA) where: Base-Base interactions energy: -622.627 where: short stacking energy: -274.994 Base-Backbone interact. energy: -0.415 local terms energy: -280.777233 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -855.407483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.407483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.625055 (E_RNA) where: Base-Base interactions energy: -599.354 where: short stacking energy: -256.927 Base-Backbone interact. energy: -0.954 local terms energy: -257.154181 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -843.961218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.961218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.939338 (E_RNA) where: Base-Base interactions energy: -578.353 where: short stacking energy: -249.793 Base-Backbone interact. energy: -0.207 local terms energy: -266.379154 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -73.372 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -824.490438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.490438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.387881 (E_RNA) where: Base-Base interactions energy: -568.003 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.509 local terms energy: -256.875485 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -72.688 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -813.114020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.114020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423850 (E_RNA) where: Base-Base interactions energy: -558.119 where: short stacking energy: -224.458 Base-Backbone interact. energy: 1.239 local terms energy: -256.543883 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -792.348641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.348641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.257243 (E_RNA) where: Base-Base interactions energy: -553.459 where: short stacking energy: -225.914 Base-Backbone interact. energy: -0.388 local terms energy: -239.409663 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -69.377 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -704.333056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.333056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.469681 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -195.898 Base-Backbone interact. energy: -1.076 local terms energy: -231.208615 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -682.104319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.104319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420477 (E_RNA) where: Base-Base interactions energy: -468.490 where: short stacking energy: -175.624 Base-Backbone interact. energy: 2.860 local terms energy: -217.789706 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -639.886396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.886396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.713786 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.928 local terms energy: -209.811668 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 3.827 (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: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -586.996963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.996963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833967 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -149.334 Base-Backbone interact. energy: 2.589 local terms energy: -202.158976 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -874.917712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.917712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.803115 (E_RNA) where: Base-Base interactions energy: -602.974 where: short stacking energy: -253.104 Base-Backbone interact. energy: 0.617 local terms energy: -273.845544 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -901.378962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.378962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.072792 (E_RNA) where: Base-Base interactions energy: -617.701 where: short stacking energy: -260.871 Base-Backbone interact. energy: -0.168 local terms energy: -285.454639 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -838.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.593096 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -243.805 Base-Backbone interact. energy: 0.059 local terms energy: -259.663207 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -72.915 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -823.380306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.380306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.114755 (E_RNA) where: Base-Base interactions energy: -567.758 where: short stacking energy: -227.901 Base-Backbone interact. energy: -0.716 local terms energy: -255.640721 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -63.350 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: 62 Temperature: 1.100000 Total energy: -783.675425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.675425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.563893 (E_RNA) where: Base-Base interactions energy: -553.042 where: short stacking energy: -224.090 Base-Backbone interact. energy: -1.142 local terms energy: -230.379613 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -62.307 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -770.944662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.944662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.988478 (E_RNA) where: Base-Base interactions energy: -520.570 where: short stacking energy: -208.173 Base-Backbone interact. energy: -1.010 local terms energy: -251.409014 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -707.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.165800 (E_RNA) where: Base-Base interactions energy: -485.341 where: short stacking energy: -204.759 Base-Backbone interact. energy: -1.796 local terms energy: -224.028678 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -705.937594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.679519 (E_RNA) where: Base-Base interactions energy: -512.351 where: short stacking energy: -205.270 Base-Backbone interact. energy: -0.732 local terms energy: -193.596647 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -54.441 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -631.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.301849 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -167.811 Base-Backbone interact. energy: 0.285 local terms energy: -196.922065 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -37.902 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -605.298929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115337 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.960 local terms energy: -192.949944 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -876.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.169276 (E_RNA) where: Base-Base interactions energy: -607.821 where: short stacking energy: -239.751 Base-Backbone interact. energy: -0.490 local terms energy: -268.857917 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -864.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.967963 (E_RNA) where: Base-Base interactions energy: -598.404 where: short stacking energy: -251.715 Base-Backbone interact. energy: -0.963 local terms energy: -265.600851 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -882.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.855233 (E_RNA) where: Base-Base interactions energy: -612.522 where: short stacking energy: -257.959 Base-Backbone interact. energy: -0.813 local terms energy: -270.519923 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -78.113 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -828.332966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.332966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.509172 (E_RNA) where: Base-Base interactions energy: -579.323 where: short stacking energy: -237.233 Base-Backbone interact. energy: -0.631 local terms energy: -249.554951 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -68.079 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -775.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.246262 (E_RNA) where: Base-Base interactions energy: -545.885 where: short stacking energy: -216.584 Base-Backbone interact. energy: -0.850 local terms energy: -229.511737 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -55.582 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -772.188622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.188622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.917449 (E_RNA) where: Base-Base interactions energy: -544.367 where: short stacking energy: -214.225 Base-Backbone interact. energy: 4.176 local terms energy: -232.726575 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -698.839923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.839923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.957226 (E_RNA) where: Base-Base interactions energy: -487.101 where: short stacking energy: -191.302 Base-Backbone interact. energy: -0.705 local terms energy: -214.151067 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -48.629 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -694.748439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.181903 (E_RNA) where: Base-Base interactions energy: -490.252 where: short stacking energy: -186.843 Base-Backbone interact. energy: 1.768 local terms energy: -207.697825 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -51.118 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -598.139274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673397 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -143.250 Base-Backbone interact. energy: 1.255 local terms energy: -206.715000 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -31.462 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -624.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.308345 (E_RNA) where: Base-Base interactions energy: -459.694 where: short stacking energy: -170.621 Base-Backbone interact. energy: 3.857 local terms energy: -172.980623 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -900.058427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.058427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.661633 (E_RNA) where: Base-Base interactions energy: -633.368 where: short stacking energy: -270.609 Base-Backbone interact. energy: -1.751 local terms energy: -265.543388 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -78.855 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -863.973162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.973162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.595923 (E_RNA) where: Base-Base interactions energy: -600.666 where: short stacking energy: -248.490 Base-Backbone interact. energy: -0.399 local terms energy: -264.678594 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -884.263539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.263539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.518823 (E_RNA) where: Base-Base interactions energy: -599.853 where: short stacking energy: -258.714 Base-Backbone interact. energy: -1.559 local terms energy: -284.107089 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -83.347 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -824.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.304527 (E_RNA) where: Base-Base interactions energy: -574.916 where: short stacking energy: -241.151 Base-Backbone interact. energy: 0.895 local terms energy: -250.284177 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -770.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.937652 (E_RNA) where: Base-Base interactions energy: -552.752 where: short stacking energy: -219.565 Base-Backbone interact. energy: -0.310 local terms energy: -217.875664 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -781.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.580975 (E_RNA) where: Base-Base interactions energy: -537.277 where: short stacking energy: -212.275 Base-Backbone interact. energy: -0.202 local terms energy: -245.102075 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -66.276 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -714.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.129367 (E_RNA) where: Base-Base interactions energy: -481.236 where: short stacking energy: -183.749 Base-Backbone interact. energy: -1.594 local terms energy: -232.299180 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -690.905042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.905042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.763131 (E_RNA) where: Base-Base interactions energy: -477.466 where: short stacking energy: -191.780 Base-Backbone interact. energy: -0.807 local terms energy: -216.489211 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 3.858 (S_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: 64 Temperature: 1.300000 Total energy: -609.903123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.370615 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.781 local terms energy: -189.697955 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -599.166903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899286 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -145.143 Base-Backbone interact. energy: -1.068 local terms energy: -199.381864 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -886.213488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.213488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.948587 (E_RNA) where: Base-Base interactions energy: -619.154 where: short stacking energy: -238.774 Base-Backbone interact. energy: 0.497 local terms energy: -268.291708 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -75.944 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -895.641753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.641753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.616728 (E_RNA) where: Base-Base interactions energy: -613.954 where: short stacking energy: -265.631 Base-Backbone interact. energy: -0.842 local terms energy: -281.821296 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -81.243 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -874.827473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.827473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.104514 (E_RNA) where: Base-Base interactions energy: -601.733 where: short stacking energy: -252.302 Base-Backbone interact. energy: -1.849 local terms energy: -272.083722 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -819.658724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.658724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.468492 (E_RNA) where: Base-Base interactions energy: -560.186 where: short stacking energy: -221.783 Base-Backbone interact. energy: -0.831 local terms energy: -259.451001 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -63.289 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -770.062558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.062558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.749217 (E_RNA) where: Base-Base interactions energy: -548.824 where: short stacking energy: -218.479 Base-Backbone interact. energy: 0.481 local terms energy: -222.406942 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -770.382671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.382671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.355702 (E_RNA) where: Base-Base interactions energy: -533.585 where: short stacking energy: -224.785 Base-Backbone interact. energy: -1.109 local terms energy: -237.661710 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -730.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.770321 (E_RNA) where: Base-Base interactions energy: -511.730 where: short stacking energy: -205.036 Base-Backbone interact. energy: -1.164 local terms energy: -218.876213 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -678.840609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.044597 (E_RNA) where: Base-Base interactions energy: -478.585 where: short stacking energy: -191.286 Base-Backbone interact. energy: -0.303 local terms energy: -201.156679 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.191 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -637.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.545143 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -182.153 Base-Backbone interact. energy: 1.050 local terms energy: -182.260877 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -595.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272235 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.967 local terms energy: -170.791512 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -888.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.425257 (E_RNA) where: Base-Base interactions energy: -617.474 where: short stacking energy: -255.681 Base-Backbone interact. energy: -1.510 local terms energy: -270.441831 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -74.755 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: 66 Temperature: 0.950000 Total energy: -892.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.128401 (E_RNA) where: Base-Base interactions energy: -609.089 where: short stacking energy: -253.073 Base-Backbone interact. energy: -0.472 local terms energy: -285.567090 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: 2.634 (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: 66 Temperature: 1.000000 Total energy: -845.619272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.619272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.475184 (E_RNA) where: Base-Base interactions energy: -579.246 where: short stacking energy: -242.922 Base-Backbone interact. energy: 3.289 local terms energy: -271.518029 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -71.023 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -820.395893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.252814 (E_RNA) where: Base-Base interactions energy: -559.462 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.753 local terms energy: -261.038070 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -64.568 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -799.207656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.207656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.479341 (E_RNA) where: Base-Base interactions energy: -552.805 where: short stacking energy: -228.578 Base-Backbone interact. energy: -1.861 local terms energy: -244.813347 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -757.076159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.076159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.462832 (E_RNA) where: Base-Base interactions energy: -535.801 where: short stacking energy: -208.622 Base-Backbone interact. energy: 1.134 local terms energy: -222.796023 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -64.596 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -701.603005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.603005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.058289 (E_RNA) where: Base-Base interactions energy: -483.915 where: short stacking energy: -192.734 Base-Backbone interact. energy: 1.636 local terms energy: -220.778900 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -702.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.492901 (E_RNA) where: Base-Base interactions energy: -480.900 where: short stacking energy: -179.843 Base-Backbone interact. energy: -1.315 local terms energy: -220.277704 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -634.565555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.565555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.522945 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.445 local terms energy: -196.618274 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -588.576493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562075 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -170.199 Base-Backbone interact. energy: 7.696 local terms energy: -174.692127 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 6.986 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -883.568227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.568227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.699185 (E_RNA) where: Base-Base interactions energy: -612.321 where: short stacking energy: -250.817 Base-Backbone interact. energy: 0.339 local terms energy: -272.716769 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -79.665 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -887.347474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.347474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.140494 (E_RNA) where: Base-Base interactions energy: -619.433 where: short stacking energy: -256.290 Base-Backbone interact. energy: -0.450 local terms energy: -269.257650 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -83.529 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -849.865616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.865616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.613697 (E_RNA) where: Base-Base interactions energy: -571.847 where: short stacking energy: -238.976 Base-Backbone interact. energy: -0.428 local terms energy: -278.338731 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -77.328 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -816.170483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.170483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.602952 (E_RNA) where: Base-Base interactions energy: -567.639 where: short stacking energy: -233.657 Base-Backbone interact. energy: -0.399 local terms energy: -249.564825 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -810.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.540193 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -216.116 Base-Backbone interact. energy: -1.563 local terms energy: -271.311879 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -764.153789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.153789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.699927 (E_RNA) where: Base-Base interactions energy: -519.723 where: short stacking energy: -215.794 Base-Backbone interact. energy: -0.598 local terms energy: -247.378197 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -718.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.643786 (E_RNA) where: Base-Base interactions energy: -501.653 where: short stacking energy: -194.884 Base-Backbone interact. energy: -0.954 local terms energy: -217.037320 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -52.429 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: 67 Temperature: 1.250000 Total energy: -705.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.541712 (E_RNA) where: Base-Base interactions energy: -494.792 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.450 local terms energy: -211.299763 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.443 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -673.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.279258 (E_RNA) where: Base-Base interactions energy: -476.973 where: short stacking energy: -192.945 Base-Backbone interact. energy: -2.701 local terms energy: -198.604288 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -639.876001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.876001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.031465 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -167.539 Base-Backbone interact. energy: 0.266 local terms energy: -187.406296 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -30.252 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -906.546995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.546995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.178922 (E_RNA) where: Base-Base interactions energy: -621.055 where: short stacking energy: -257.656 Base-Backbone interact. energy: -0.873 local terms energy: -285.250270 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -82.983 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -872.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.612742 (E_RNA) where: Base-Base interactions energy: -601.354 where: short stacking energy: -256.962 Base-Backbone interact. energy: 0.974 local terms energy: -274.232258 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -77.351 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -852.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.941598 (E_RNA) where: Base-Base interactions energy: -580.824 where: short stacking energy: -246.372 Base-Backbone interact. energy: 1.360 local terms energy: -275.477768 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -76.880 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -820.413712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.413712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.138123 (E_RNA) where: Base-Base interactions energy: -565.236 where: short stacking energy: -235.363 Base-Backbone interact. energy: -0.928 local terms energy: -254.974175 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -66.997 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -792.725911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.725911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.203181 (E_RNA) where: Base-Base interactions energy: -545.631 where: short stacking energy: -224.150 Base-Backbone interact. energy: -0.817 local terms energy: -248.204496 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -758.981345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.981345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.496706 (E_RNA) where: Base-Base interactions energy: -526.020 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.313 local terms energy: -233.163484 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -66.273 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -733.301515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.301515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.861826 (E_RNA) where: Base-Base interactions energy: -517.095 where: short stacking energy: -198.669 Base-Backbone interact. energy: -1.156 local terms energy: -215.611430 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -52.603 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -728.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.218939 (E_RNA) where: Base-Base interactions energy: -516.798 where: short stacking energy: -196.069 Base-Backbone interact. energy: 1.901 local terms energy: -215.322810 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -59.362 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -623.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150768 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -166.695 Base-Backbone interact. energy: 1.834 local terms energy: -195.048269 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -639.112760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.112760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.300332 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -162.672 Base-Backbone interact. energy: 1.257 local terms energy: -179.358040 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -32.149 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -888.939378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.939378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.020531 (E_RNA) where: Base-Base interactions energy: -613.518 where: short stacking energy: -256.145 Base-Backbone interact. energy: 0.070 local terms energy: -276.572493 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -71.986 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -870.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.279187 (E_RNA) where: Base-Base interactions energy: -594.999 where: short stacking energy: -253.190 Base-Backbone interact. energy: 0.297 local terms energy: -276.577323 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -847.722235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.722235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.714063 (E_RNA) where: Base-Base interactions energy: -582.840 where: short stacking energy: -241.787 Base-Backbone interact. energy: -0.063 local terms energy: -265.810897 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -68.733 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -801.318908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.318908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.002970 (E_RNA) where: Base-Base interactions energy: -549.784 where: short stacking energy: -222.394 Base-Backbone interact. energy: 0.052 local terms energy: -252.324658 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -809.533975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.533975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.466881 (E_RNA) where: Base-Base interactions energy: -549.230 where: short stacking energy: -229.712 Base-Backbone interact. energy: -1.279 local terms energy: -260.957569 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -66.776 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -737.676086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.676086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.873825 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -208.095 Base-Backbone interact. energy: -1.262 local terms energy: -225.386501 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -56.686 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -746.580537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.580537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.446117 (E_RNA) where: Base-Base interactions energy: -515.193 where: short stacking energy: -202.956 Base-Backbone interact. energy: -0.493 local terms energy: -231.759940 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -717.026970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.026970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.134706 (E_RNA) where: Base-Base interactions energy: -493.085 where: short stacking energy: -192.985 Base-Backbone interact. energy: -1.728 local terms energy: -224.320977 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -647.933279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.933279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.799470 (E_RNA) where: Base-Base interactions energy: -453.489 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.469 local terms energy: -195.841746 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -655.161483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.161483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.188995 (E_RNA) where: Base-Base interactions energy: -457.867 where: short stacking energy: -165.283 Base-Backbone interact. energy: -1.971 local terms energy: -197.351551 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -37.556 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -895.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.407778 (E_RNA) where: Base-Base interactions energy: -607.730 where: short stacking energy: -265.539 Base-Backbone interact. energy: -0.088 local terms energy: -287.589564 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -884.821502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.821502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.293117 (E_RNA) where: Base-Base interactions energy: -603.551 where: short stacking energy: -253.042 Base-Backbone interact. energy: -1.580 local terms energy: -280.161890 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -838.017556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.017556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.446264 (E_RNA) where: Base-Base interactions energy: -568.130 where: short stacking energy: -238.756 Base-Backbone interact. energy: 1.356 local terms energy: -272.297603 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -815.522855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.522855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.755893 (E_RNA) where: Base-Base interactions energy: -579.697 where: short stacking energy: -235.784 Base-Backbone interact. energy: -0.409 local terms energy: -235.649902 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -845.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.884746 (E_RNA) where: Base-Base interactions energy: -593.463 where: short stacking energy: -253.730 Base-Backbone interact. energy: -1.940 local terms energy: -252.481971 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -69.361 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -736.119029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.119029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.663276 (E_RNA) where: Base-Base interactions energy: -511.318 where: short stacking energy: -206.285 Base-Backbone interact. energy: 0.911 local terms energy: -226.255673 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -770.062398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.062398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.458572 (E_RNA) where: Base-Base interactions energy: -535.580 where: short stacking energy: -219.643 Base-Backbone interact. energy: 2.559 local terms energy: -238.437122 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -699.538098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.538098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.362223 (E_RNA) where: Base-Base interactions energy: -496.484 where: short stacking energy: -191.259 Base-Backbone interact. energy: -1.259 local terms energy: -204.619721 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -634.942387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.942387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.041716 (E_RNA) where: Base-Base interactions energy: -456.653 where: short stacking energy: -176.900 Base-Backbone interact. energy: 0.609 local terms energy: -179.997919 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -32.747 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -611.136201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.986698 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -161.127 Base-Backbone interact. energy: 3.799 local terms energy: -190.045190 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 5.850 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -896.747291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.747291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.461656 (E_RNA) where: Base-Base interactions energy: -617.911 where: short stacking energy: -275.765 Base-Backbone interact. energy: -0.341 local terms energy: -280.208942 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: 1.714 (S_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: 71 Temperature: 0.950000 Total energy: -885.320717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.320717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.676309 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -252.090 Base-Backbone interact. energy: -1.206 local terms energy: -285.119717 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -820.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.600723 (E_RNA) where: Base-Base interactions energy: -579.945 where: short stacking energy: -246.542 Base-Backbone interact. energy: -0.700 local terms energy: -243.830630 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -823.675807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.675807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.660166 (E_RNA) where: Base-Base interactions energy: -583.990 where: short stacking energy: -237.517 Base-Backbone interact. energy: -2.067 local terms energy: -238.603090 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -71.009 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -794.255436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.255436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.115135 (E_RNA) where: Base-Base interactions energy: -544.765 where: short stacking energy: -216.366 Base-Backbone interact. energy: -0.489 local terms energy: -249.860986 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -65.234 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -788.726006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.726006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.587407 (E_RNA) where: Base-Base interactions energy: -548.950 where: short stacking energy: -224.027 Base-Backbone interact. energy: 1.024 local terms energy: -242.661127 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -71.041 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -705.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.970485 (E_RNA) where: Base-Base interactions energy: -502.044 where: short stacking energy: -202.134 Base-Backbone interact. energy: -2.166 local terms energy: -202.760415 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.762 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -688.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.838474 (E_RNA) where: Base-Base interactions energy: -482.609 where: short stacking energy: -192.157 Base-Backbone interact. energy: -0.214 local terms energy: -210.015488 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -629.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.473498 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -176.161 Base-Backbone interact. energy: 0.653 local terms energy: -182.625883 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -618.227173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.227173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985748 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -155.955 Base-Backbone interact. energy: -1.419 local terms energy: -175.824693 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -908.474500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.474500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.419669 (E_RNA) where: Base-Base interactions energy: -631.530 where: short stacking energy: -266.330 Base-Backbone interact. energy: -1.015 local terms energy: -276.874519 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -83.688 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -866.011445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.011445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.556759 (E_RNA) where: Base-Base interactions energy: -588.419 where: short stacking energy: -255.166 Base-Backbone interact. energy: -0.394 local terms energy: -277.744315 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -74.496 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -841.263960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.263960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.023849 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -234.154 Base-Backbone interact. energy: 0.504 local terms energy: -264.437278 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -798.233143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.233143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.972326 (E_RNA) where: Base-Base interactions energy: -550.500 where: short stacking energy: -231.412 Base-Backbone interact. energy: -0.100 local terms energy: -250.075363 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -807.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.093312 (E_RNA) where: Base-Base interactions energy: -554.910 where: short stacking energy: -229.772 Base-Backbone interact. energy: -0.554 local terms energy: -253.629437 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -65.995 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -796.647391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.291093 (E_RNA) where: Base-Base interactions energy: -541.497 where: short stacking energy: -222.455 Base-Backbone interact. energy: -0.986 local terms energy: -256.808412 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -738.606930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.606930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.177638 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -191.176 Base-Backbone interact. energy: -2.170 local terms energy: -232.398520 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -698.260794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.260794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.994850 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -203.922 Base-Backbone interact. energy: 1.173 local terms energy: -210.487003 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -651.816480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.529368 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -177.531 Base-Backbone interact. energy: 0.938 local terms energy: -203.719620 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -601.939507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591641 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -161.552 Base-Backbone interact. energy: 5.807 local terms energy: -190.124343 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -907.514978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.514978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.032926 (E_RNA) where: Base-Base interactions energy: -632.393 where: short stacking energy: -260.659 Base-Backbone interact. energy: -1.181 local terms energy: -274.458090 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -864.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.601362 (E_RNA) where: Base-Base interactions energy: -586.098 where: short stacking energy: -260.446 Base-Backbone interact. energy: -0.393 local terms energy: -279.110560 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -75.134 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -808.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.421128 (E_RNA) where: Base-Base interactions energy: -555.641 where: short stacking energy: -234.306 Base-Backbone interact. energy: -0.840 local terms energy: -252.939626 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -63.412 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -818.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.993751 (E_RNA) where: Base-Base interactions energy: -576.313 where: short stacking energy: -244.066 Base-Backbone interact. energy: 0.473 local terms energy: -244.153747 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -772.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.104775 (E_RNA) where: Base-Base interactions energy: -528.976 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.553 local terms energy: -243.576339 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -798.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.861856 (E_RNA) where: Base-Base interactions energy: -561.266 where: short stacking energy: -227.202 Base-Backbone interact. energy: 2.734 local terms energy: -240.329746 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -722.599017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.599017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.524128 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.029 local terms energy: -224.024110 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -43.150 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -653.727062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.727062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.991423 (E_RNA) where: Base-Base interactions energy: -458.633 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.063 local terms energy: -199.295367 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -691.172305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.172305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.658392 (E_RNA) where: Base-Base interactions energy: -494.682 where: short stacking energy: -206.885 Base-Backbone interact. energy: -2.600 local terms energy: -195.376902 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -613.619743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.619743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524105 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -166.213 Base-Backbone interact. energy: 3.030 local terms energy: -192.024554 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -910.780749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.928860 (E_RNA) where: Base-Base interactions energy: -620.396 where: short stacking energy: -274.285 Base-Backbone interact. energy: 0.800 local terms energy: -293.521894 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -864.022039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.022039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.612567 (E_RNA) where: Base-Base interactions energy: -589.654 where: short stacking energy: -231.766 Base-Backbone interact. energy: -0.698 local terms energy: -274.260418 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -71.928 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -833.645009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.645009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.992353 (E_RNA) where: Base-Base interactions energy: -573.009 where: short stacking energy: -240.163 Base-Backbone interact. energy: -1.066 local terms energy: -259.917776 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -801.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.758235 (E_RNA) where: Base-Base interactions energy: -553.971 where: short stacking energy: -242.211 Base-Backbone interact. energy: -0.988 local terms energy: -247.049998 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -761.553489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.553489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.771130 (E_RNA) where: Base-Base interactions energy: -525.793 where: short stacking energy: -226.854 Base-Backbone interact. energy: 1.310 local terms energy: -238.460744 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -776.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.567811 (E_RNA) where: Base-Base interactions energy: -551.352 where: short stacking energy: -227.932 Base-Backbone interact. energy: 0.291 local terms energy: -228.881317 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -747.230664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.230664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.704412 (E_RNA) where: Base-Base interactions energy: -535.023 where: short stacking energy: -214.775 Base-Backbone interact. energy: 0.328 local terms energy: -214.010108 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -53.910 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -651.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.609845 (E_RNA) where: Base-Base interactions energy: -455.409 where: short stacking energy: -174.092 Base-Backbone interact. energy: 2.780 local terms energy: -201.981092 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -612.443341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943617 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.161 local terms energy: -185.641839 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -25.498 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -665.363755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.363755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.720647 (E_RNA) where: Base-Base interactions energy: -463.437 where: short stacking energy: -177.913 Base-Backbone interact. energy: -1.150 local terms energy: -202.132947 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -50.762 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -904.796862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.796862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.708565 (E_RNA) where: Base-Base interactions energy: -627.331 where: short stacking energy: -269.139 Base-Backbone interact. energy: -0.164 local terms energy: -278.213303 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -80.938 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -859.183454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.183454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.793700 (E_RNA) where: Base-Base interactions energy: -587.591 where: short stacking energy: -238.940 Base-Backbone interact. energy: -0.818 local terms energy: -272.384799 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -826.995131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.995131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.656386 (E_RNA) where: Base-Base interactions energy: -569.629 where: short stacking energy: -240.186 Base-Backbone interact. energy: -1.454 local terms energy: -257.574318 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -69.474 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -856.303013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.303013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.100252 (E_RNA) where: Base-Base interactions energy: -597.817 where: short stacking energy: -243.920 Base-Backbone interact. energy: 0.271 local terms energy: -259.554536 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -76.386 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -812.428797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.428797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.358203 (E_RNA) where: Base-Base interactions energy: -564.986 where: short stacking energy: -225.270 Base-Backbone interact. energy: -0.474 local terms energy: -248.735611 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -736.759600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.759600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.144747 (E_RNA) where: Base-Base interactions energy: -532.480 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.077 local terms energy: -205.587325 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -764.224301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.224301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.864440 (E_RNA) where: Base-Base interactions energy: -536.721 where: short stacking energy: -223.289 Base-Backbone interact. energy: -0.639 local terms energy: -227.503726 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -60.662 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -636.514355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.514355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.207599 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -169.457 Base-Backbone interact. energy: 1.800 local terms energy: -204.971914 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -648.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.620843 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.244 local terms energy: -207.770586 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -663.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.518710 (E_RNA) where: Base-Base interactions energy: -462.053 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.943 local terms energy: -201.522411 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -48.290 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -914.653432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.653432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.960894 (E_RNA) where: Base-Base interactions energy: -622.062 where: short stacking energy: -262.074 Base-Backbone interact. energy: -0.604 local terms energy: -292.831011 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -881.304157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.304157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.954031 (E_RNA) where: Base-Base interactions energy: -610.915 where: short stacking energy: -254.336 Base-Backbone interact. energy: -0.446 local terms energy: -270.593630 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -838.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.087725 (E_RNA) where: Base-Base interactions energy: -570.826 where: short stacking energy: -248.306 Base-Backbone interact. energy: -1.040 local terms energy: -267.221946 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -831.770312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.770312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.788110 (E_RNA) where: Base-Base interactions energy: -586.835 where: short stacking energy: -232.999 Base-Backbone interact. energy: 1.056 local terms energy: -247.664899 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -791.627305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.627305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.329723 (E_RNA) where: Base-Base interactions energy: -541.030 where: short stacking energy: -223.998 Base-Backbone interact. energy: -0.830 local terms energy: -250.818857 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -757.519528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.519528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.176200 (E_RNA) where: Base-Base interactions energy: -537.647 where: short stacking energy: -201.398 Base-Backbone interact. energy: -0.274 local terms energy: -220.255607 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -756.084952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.084952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.593185 (E_RNA) where: Base-Base interactions energy: -526.436 where: short stacking energy: -205.775 Base-Backbone interact. energy: 2.735 local terms energy: -233.892077 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -652.381794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.381794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488832 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -164.184 Base-Backbone interact. energy: 0.427 local terms energy: -219.548322 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -680.901629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.901629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.699401 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.439 local terms energy: -226.004081 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -633.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.037938 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.119 local terms energy: -193.526207 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -32.128 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -916.755898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.755898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.398043 (E_RNA) where: Base-Base interactions energy: -637.548 where: short stacking energy: -279.661 Base-Backbone interact. energy: 0.988 local terms energy: -280.860431 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -870.720304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.720304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.051961 (E_RNA) where: Base-Base interactions energy: -600.200 where: short stacking energy: -255.816 Base-Backbone interact. energy: -1.171 local terms energy: -269.681122 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -844.523352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.523352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.619669 (E_RNA) where: Base-Base interactions energy: -591.053 where: short stacking energy: -254.718 Base-Backbone interact. energy: 0.362 local terms energy: -255.237013 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -823.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.210807 (E_RNA) where: Base-Base interactions energy: -573.474 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.437 local terms energy: -250.300242 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -66.746 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -791.333561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.333561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.799812 (E_RNA) where: Base-Base interactions energy: -553.142 where: short stacking energy: -217.388 Base-Backbone interact. energy: 2.462 local terms energy: -242.119878 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -60.123 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -775.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.520076 (E_RNA) where: Base-Base interactions energy: -547.649 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.451 local terms energy: -228.419836 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -56.882 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -758.343876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.343876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.074797 (E_RNA) where: Base-Base interactions energy: -521.979 where: short stacking energy: -206.830 Base-Backbone interact. energy: -1.640 local terms energy: -235.455899 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -59.824 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -707.924102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.924102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.906867 (E_RNA) where: Base-Base interactions energy: -479.202 where: short stacking energy: -195.002 Base-Backbone interact. energy: -2.168 local terms energy: -227.536126 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -58.555 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -648.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.478996 (E_RNA) where: Base-Base interactions energy: -452.773 where: short stacking energy: -175.912 Base-Backbone interact. energy: 3.420 local terms energy: -204.125372 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -622.605311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.605311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.684234 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -170.402 Base-Backbone interact. energy: -1.438 local terms energy: -196.179382 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 8.079 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -911.380554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.380554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.702881 (E_RNA) where: Base-Base interactions energy: -625.674 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.121 local terms energy: -285.908550 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -83.142 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -885.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.564224 (E_RNA) where: Base-Base interactions energy: -610.990 where: short stacking energy: -267.111 Base-Backbone interact. energy: -0.667 local terms energy: -273.907683 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -864.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.626226 (E_RNA) where: Base-Base interactions energy: -583.429 where: short stacking energy: -250.451 Base-Backbone interact. energy: -0.846 local terms energy: -281.107157 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -826.962280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.962280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.333107 (E_RNA) where: Base-Base interactions energy: -556.228 where: short stacking energy: -228.951 Base-Backbone interact. energy: -0.687 local terms energy: -270.417991 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -799.943633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.943633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.528867 (E_RNA) where: Base-Base interactions energy: -559.365 where: short stacking energy: -211.632 Base-Backbone interact. energy: 0.072 local terms energy: -241.236378 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -59.267 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -754.254609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.605635 (E_RNA) where: Base-Base interactions energy: -541.469 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.778 local terms energy: -212.359264 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -54.970 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -744.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.658873 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -213.859 Base-Backbone interact. energy: -1.449 local terms energy: -224.703412 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -56.017 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -693.975636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.975636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437304 (E_RNA) where: Base-Base interactions energy: -488.564 where: short stacking energy: -183.245 Base-Backbone interact. energy: -1.875 local terms energy: -204.998759 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -51.240 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -655.490963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.490963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.825750 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -190.405 Base-Backbone interact. energy: 0.452 local terms energy: -180.489854 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -587.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492722 (E_RNA) where: Base-Base interactions energy: -395.206 where: short stacking energy: -148.458 Base-Backbone interact. energy: -1.804 local terms energy: -197.483189 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -920.342487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.514689 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -264.723 Base-Backbone interact. energy: -0.082 local terms energy: -294.418518 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -877.638530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.638530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.415550 (E_RNA) where: Base-Base interactions energy: -607.970 where: short stacking energy: -252.995 Base-Backbone interact. energy: -0.269 local terms energy: -270.176296 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -75.626 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -849.364069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.364069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.628222 (E_RNA) where: Base-Base interactions energy: -583.697 where: short stacking energy: -242.935 Base-Backbone interact. energy: -0.643 local terms energy: -265.288645 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -818.394450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.394450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.547499 (E_RNA) where: Base-Base interactions energy: -574.640 where: short stacking energy: -233.855 Base-Backbone interact. energy: -1.718 local terms energy: -243.188829 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -67.391 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -794.343380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.343380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.900714 (E_RNA) where: Base-Base interactions energy: -560.065 where: short stacking energy: -218.926 Base-Backbone interact. energy: -1.224 local terms energy: -233.611287 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -764.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.478826 (E_RNA) where: Base-Base interactions energy: -526.033 where: short stacking energy: -215.863 Base-Backbone interact. energy: -0.134 local terms energy: -239.311892 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -729.035649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.035649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.635937 (E_RNA) where: Base-Base interactions energy: -516.406 where: short stacking energy: -205.316 Base-Backbone interact. energy: -1.284 local terms energy: -211.945811 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -56.215 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -680.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.123179 (E_RNA) where: Base-Base interactions energy: -473.919 where: short stacking energy: -189.735 Base-Backbone interact. energy: 6.050 local terms energy: -216.254182 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 3.729 (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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -625.982771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.982771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.182594 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -162.825 Base-Backbone interact. energy: 0.341 local terms energy: -194.808025 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -631.765912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.765912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.945471 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -177.004 Base-Backbone interact. energy: 3.593 local terms energy: -188.945211 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -918.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.668025 (E_RNA) where: Base-Base interactions energy: -642.475 where: short stacking energy: -273.717 Base-Backbone interact. energy: -0.834 local terms energy: -277.358440 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -881.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.046669 (E_RNA) where: Base-Base interactions energy: -611.065 where: short stacking energy: -246.084 Base-Backbone interact. energy: -0.342 local terms energy: -270.639965 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -62.120 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -845.447452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.447452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.638136 (E_RNA) where: Base-Base interactions energy: -585.801 where: short stacking energy: -255.696 Base-Backbone interact. energy: -0.177 local terms energy: -261.659816 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -75.955 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -833.122414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.122414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.784198 (E_RNA) where: Base-Base interactions energy: -562.945 where: short stacking energy: -228.262 Base-Backbone interact. energy: -0.840 local terms energy: -269.999877 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -69.614 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -787.822200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.822200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.043929 (E_RNA) where: Base-Base interactions energy: -547.297 where: short stacking energy: -218.543 Base-Backbone interact. energy: -1.069 local terms energy: -239.677949 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -787.270097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.270097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.178274 (E_RNA) where: Base-Base interactions energy: -547.729 where: short stacking energy: -213.683 Base-Backbone interact. energy: -0.720 local terms energy: -239.729089 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -61.558 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -737.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.789056 (E_RNA) where: Base-Base interactions energy: -516.825 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.978 local terms energy: -219.985980 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -45.721 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -652.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.933524 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -166.962 Base-Backbone interact. energy: 0.230 local terms energy: -206.546613 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -43.126 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -627.511413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.511413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.348263 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -153.632 Base-Backbone interact. energy: 3.094 local terms energy: -220.754535 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 1.837 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -629.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.572845 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.590 local terms energy: -197.439256 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -921.047880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.047880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.245581 (E_RNA) where: Base-Base interactions energy: -644.763 where: short stacking energy: -271.946 Base-Backbone interact. energy: -2.813 local terms energy: -274.669014 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -85.571 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -874.586699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.586699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.386797 (E_RNA) where: Base-Base interactions energy: -608.356 where: short stacking energy: -256.911 Base-Backbone interact. energy: 1.297 local terms energy: -268.328395 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -833.365583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.365583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.513935 (E_RNA) where: Base-Base interactions energy: -581.798 where: short stacking energy: -242.910 Base-Backbone interact. energy: -0.627 local terms energy: -251.088667 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -72.659 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -834.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.747806 (E_RNA) where: Base-Base interactions energy: -575.568 where: short stacking energy: -240.448 Base-Backbone interact. energy: -1.075 local terms energy: -259.104188 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -72.535 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -804.091927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.091927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.969723 (E_RNA) where: Base-Base interactions energy: -555.948 where: short stacking energy: -219.860 Base-Backbone interact. energy: -1.371 local terms energy: -247.650706 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -65.506 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -769.961725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.961725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.726285 (E_RNA) where: Base-Base interactions energy: -546.545 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.670 local terms energy: -225.512170 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 2.765 (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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -747.588146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.588146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.777971 (E_RNA) where: Base-Base interactions energy: -525.653 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.619 local terms energy: -222.505960 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -54.483 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -689.276070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.276070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.334517 (E_RNA) where: Base-Base interactions energy: -489.446 where: short stacking energy: -195.678 Base-Backbone interact. energy: -0.293 local terms energy: -204.595230 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 5.058 (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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -644.047213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.047213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.797428 (E_RNA) where: Base-Base interactions energy: -448.634 where: short stacking energy: -170.166 Base-Backbone interact. energy: 0.400 local terms energy: -197.563089 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.563 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -606.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190500 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -166.874 Base-Backbone interact. energy: 3.582 local terms energy: -182.678542 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -907.834620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.834620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.418209 (E_RNA) where: Base-Base interactions energy: -631.153 where: short stacking energy: -264.402 Base-Backbone interact. energy: -1.988 local terms energy: -275.277133 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -82.513 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -856.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.447159 (E_RNA) where: Base-Base interactions energy: -585.052 where: short stacking energy: -243.307 Base-Backbone interact. energy: 0.355 local terms energy: -272.749458 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -65.273 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -837.564333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.564333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.254117 (E_RNA) where: Base-Base interactions energy: -574.831 where: short stacking energy: -225.666 Base-Backbone interact. energy: 0.362 local terms energy: -263.785382 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -832.631511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.631511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.237640 (E_RNA) where: Base-Base interactions energy: -573.852 where: short stacking energy: -252.842 Base-Backbone interact. energy: -0.518 local terms energy: -259.867447 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -74.603 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -804.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.550348 (E_RNA) where: Base-Base interactions energy: -556.198 where: short stacking energy: -240.166 Base-Backbone interact. energy: -0.071 local terms energy: -249.281766 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -797.895572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.895572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.332199 (E_RNA) where: Base-Base interactions energy: -550.412 where: short stacking energy: -238.455 Base-Backbone interact. energy: -1.816 local terms energy: -247.103364 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -76.811 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -720.348603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.244312 (E_RNA) where: Base-Base interactions energy: -498.065 where: short stacking energy: -181.295 Base-Backbone interact. energy: -1.942 local terms energy: -221.237459 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -666.109918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.109918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.919803 (E_RNA) where: Base-Base interactions energy: -472.634 where: short stacking energy: -180.035 Base-Backbone interact. energy: 4.912 local terms energy: -200.336323 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -615.570852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.570852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.924082 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -170.066 Base-Backbone interact. energy: 1.512 local terms energy: -194.416005 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 5.353 (S_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: 82 Temperature: 1.350000 Total energy: -588.915663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502973 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -166.968 Base-Backbone interact. energy: 1.356 local terms energy: -174.949748 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -897.184908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.184908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.698871 (E_RNA) where: Base-Base interactions energy: -617.282 where: short stacking energy: -259.336 Base-Backbone interact. energy: 0.007 local terms energy: -280.869687 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -874.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.377411 (E_RNA) where: Base-Base interactions energy: -603.989 where: short stacking energy: -246.313 Base-Backbone interact. energy: -0.852 local terms energy: -270.536995 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -845.473013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.473013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.892094 (E_RNA) where: Base-Base interactions energy: -580.632 where: short stacking energy: -225.630 Base-Backbone interact. energy: -0.434 local terms energy: -266.429790 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -813.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.424341 (E_RNA) where: Base-Base interactions energy: -570.864 where: short stacking energy: -242.048 Base-Backbone interact. energy: 3.665 local terms energy: -248.225667 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -797.937065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.937065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.086837 (E_RNA) where: Base-Base interactions energy: -549.737 where: short stacking energy: -231.029 Base-Backbone interact. energy: -0.457 local terms energy: -248.892625 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -68.939 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -774.185481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.185481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.168341 (E_RNA) where: Base-Base interactions energy: -528.771 where: short stacking energy: -207.415 Base-Backbone interact. energy: 0.071 local terms energy: -246.468429 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -61.023 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -723.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.946833 (E_RNA) where: Base-Base interactions energy: -504.034 where: short stacking energy: -194.111 Base-Backbone interact. energy: 0.100 local terms energy: -220.012719 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -57.757 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -679.092495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.092495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.595953 (E_RNA) where: Base-Base interactions energy: -481.247 where: short stacking energy: -195.039 Base-Backbone interact. energy: -1.161 local terms energy: -198.188227 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.018 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -649.826310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.826310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.718939 (E_RNA) where: Base-Base interactions energy: -464.445 where: short stacking energy: -167.551 Base-Backbone interact. energy: 4.117 local terms energy: -194.390462 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -40.134 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -595.198513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585909 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -150.477 Base-Backbone interact. energy: -1.324 local terms energy: -186.210611 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -905.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.290643 (E_RNA) where: Base-Base interactions energy: -618.981 where: short stacking energy: -261.628 Base-Backbone interact. energy: -0.165 local terms energy: -287.144261 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -85.299 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -879.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.312743 (E_RNA) where: Base-Base interactions energy: -591.463 where: short stacking energy: -265.732 Base-Backbone interact. energy: -0.735 local terms energy: -288.115161 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -80.752 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -861.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.185455 (E_RNA) where: Base-Base interactions energy: -595.956 where: short stacking energy: -247.955 Base-Backbone interact. energy: -0.273 local terms energy: -265.992202 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -819.379092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.497707 (E_RNA) where: Base-Base interactions energy: -561.573 where: short stacking energy: -236.698 Base-Backbone interact. energy: 0.720 local terms energy: -259.644391 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -70.289 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -784.354257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.354257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.722161 (E_RNA) where: Base-Base interactions energy: -541.688 where: short stacking energy: -225.004 Base-Backbone interact. energy: -1.101 local terms energy: -241.933191 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -788.114041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.114041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.408402 (E_RNA) where: Base-Base interactions energy: -535.007 where: short stacking energy: -220.455 Base-Backbone interact. energy: -1.158 local terms energy: -253.243312 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -62.842 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -761.899074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.899074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.863308 (E_RNA) where: Base-Base interactions energy: -529.212 where: short stacking energy: -198.198 Base-Backbone interact. energy: -1.022 local terms energy: -232.629020 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -59.912 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -676.739269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.739269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.548233 (E_RNA) where: Base-Base interactions energy: -476.877 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.752 local terms energy: -201.919120 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 2.809 (S_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: 84 Temperature: 1.300000 Total energy: -649.283177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.283177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.279639 (E_RNA) where: Base-Base interactions energy: -462.310 where: short stacking energy: -174.502 Base-Backbone interact. energy: 7.419 local terms energy: -197.388906 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -587.706569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618095 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -160.252 Base-Backbone interact. energy: -1.906 local terms energy: -174.493702 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -914.576415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.576415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.945266 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -262.966 Base-Backbone interact. energy: 0.463 local terms energy: -290.789739 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -82.319 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: 85 Temperature: 0.950000 Total energy: -863.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.761444 (E_RNA) where: Base-Base interactions energy: -602.922 where: short stacking energy: -247.675 Base-Backbone interact. energy: -0.991 local terms energy: -260.848951 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -73.285 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -852.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.764414 (E_RNA) where: Base-Base interactions energy: -589.848 where: short stacking energy: -240.755 Base-Backbone interact. energy: -1.074 local terms energy: -261.842573 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -68.750 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -818.960750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.960750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.411189 (E_RNA) where: Base-Base interactions energy: -569.754 where: short stacking energy: -232.084 Base-Backbone interact. energy: 0.643 local terms energy: -250.300650 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -71.731 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -782.653312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.653312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.285232 (E_RNA) where: Base-Base interactions energy: -536.381 where: short stacking energy: -209.796 Base-Backbone interact. energy: -1.248 local terms energy: -246.656966 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -64.813 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -787.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.442737 (E_RNA) where: Base-Base interactions energy: -536.024 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.554 local terms energy: -252.864559 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -63.096 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -759.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.235927 (E_RNA) where: Base-Base interactions energy: -536.026 where: short stacking energy: -209.644 Base-Backbone interact. energy: 0.413 local terms energy: -224.623015 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -648.318129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.318129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.051794 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -172.247 Base-Backbone interact. energy: 0.401 local terms energy: -192.841149 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -648.930275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300890 (E_RNA) where: Base-Base interactions energy: -458.156 where: short stacking energy: -177.823 Base-Backbone interact. energy: -1.020 local terms energy: -198.291349 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -642.039849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.039849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.894977 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -177.510 Base-Backbone interact. energy: 0.611 local terms energy: -195.465122 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -907.295727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.295727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.719376 (E_RNA) where: Base-Base interactions energy: -616.662 where: short stacking energy: -267.210 Base-Backbone interact. energy: -2.161 local terms energy: -288.896164 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -82.347 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -855.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.859891 (E_RNA) where: Base-Base interactions energy: -591.982 where: short stacking energy: -253.387 Base-Backbone interact. energy: -0.381 local terms energy: -263.496408 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -836.068171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.068171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.955000 (E_RNA) where: Base-Base interactions energy: -584.901 where: short stacking energy: -220.993 Base-Backbone interact. energy: -1.232 local terms energy: -250.822357 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -62.427 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -789.336567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.336567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.021639 (E_RNA) where: Base-Base interactions energy: -550.428 where: short stacking energy: -228.944 Base-Backbone interact. energy: -0.944 local terms energy: -238.649584 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -785.752117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.752117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.793466 (E_RNA) where: Base-Base interactions energy: -542.034 where: short stacking energy: -202.205 Base-Backbone interact. energy: -0.291 local terms energy: -246.468472 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -755.832082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.804341 (E_RNA) where: Base-Base interactions energy: -519.447 where: short stacking energy: -202.464 Base-Backbone interact. energy: -0.300 local terms energy: -237.768526 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -761.813117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.813117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.686521 (E_RNA) where: Base-Base interactions energy: -525.905 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.080 local terms energy: -236.701581 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -66.034 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -655.898712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.898712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.860730 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -186.613 Base-Backbone interact. energy: -0.491 local terms energy: -212.683085 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -665.717889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.717889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.783747 (E_RNA) where: Base-Base interactions energy: -457.090 where: short stacking energy: -172.187 Base-Backbone interact. energy: -1.388 local terms energy: -209.305741 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -44.906 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -574.106272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979875 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.828 local terms energy: -178.609796 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -894.811556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.811556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.372496 (E_RNA) where: Base-Base interactions energy: -612.733 where: short stacking energy: -267.358 Base-Backbone interact. energy: -0.789 local terms energy: -281.850932 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -83.376 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -855.685605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.685605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.673262 (E_RNA) where: Base-Base interactions energy: -582.446 where: short stacking energy: -238.555 Base-Backbone interact. energy: -0.572 local terms energy: -273.655272 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -72.518 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -858.322079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.322079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.974710 (E_RNA) where: Base-Base interactions energy: -588.958 where: short stacking energy: -243.447 Base-Backbone interact. energy: -0.042 local terms energy: -270.974946 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 1.653 (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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -803.243033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.243033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.033187 (E_RNA) where: Base-Base interactions energy: -556.424 where: short stacking energy: -232.772 Base-Backbone interact. energy: 3.103 local terms energy: -250.712021 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -66.451 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -794.790861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.790861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.669312 (E_RNA) where: Base-Base interactions energy: -533.702 where: short stacking energy: -219.787 Base-Backbone interact. energy: -0.330 local terms energy: -261.637341 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -67.046 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -771.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.882410 (E_RNA) where: Base-Base interactions energy: -531.752 where: short stacking energy: -224.022 Base-Backbone interact. energy: -0.607 local terms energy: -240.755828 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -758.979008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.979008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.423082 (E_RNA) where: Base-Base interactions energy: -537.564 where: short stacking energy: -215.226 Base-Backbone interact. energy: -0.753 local terms energy: -221.106454 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -704.441213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.441213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.219049 (E_RNA) where: Base-Base interactions energy: -509.549 where: short stacking energy: -203.979 Base-Backbone interact. energy: -0.670 local terms energy: -195.999816 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -645.245345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.245345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.738163 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -171.159 Base-Backbone interact. energy: -1.421 local terms energy: -203.247655 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -582.368809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095096 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -159.184 Base-Backbone interact. energy: -1.022 local terms energy: -177.228904 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -925.138179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.138179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.649377 (E_RNA) where: Base-Base interactions energy: -648.037 where: short stacking energy: -277.700 Base-Backbone interact. energy: -0.907 local terms energy: -276.705861 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -86.862 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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -852.655343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.696369 (E_RNA) where: Base-Base interactions energy: -586.468 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.111 local terms energy: -267.117971 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -65.059 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -842.355716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.442305 (E_RNA) where: Base-Base interactions energy: -587.250 where: short stacking energy: -254.389 Base-Backbone interact. energy: -0.617 local terms energy: -256.575815 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -789.347054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.347054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.946479 (E_RNA) where: Base-Base interactions energy: -541.907 where: short stacking energy: -237.417 Base-Backbone interact. energy: 0.118 local terms energy: -252.157114 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -784.935144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.935144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.837191 (E_RNA) where: Base-Base interactions energy: -563.050 where: short stacking energy: -229.698 Base-Backbone interact. energy: -0.548 local terms energy: -223.307299 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -771.038570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.038570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.761197 (E_RNA) where: Base-Base interactions energy: -532.993 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.323 local terms energy: -238.445653 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -71.431 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -771.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.359399 (E_RNA) where: Base-Base interactions energy: -516.179 where: short stacking energy: -228.041 Base-Backbone interact. energy: 1.784 local terms energy: -257.964301 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -710.333986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.333986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.515022 (E_RNA) where: Base-Base interactions energy: -481.277 where: short stacking energy: -192.479 Base-Backbone interact. energy: -3.235 local terms energy: -230.003347 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -651.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.822021 (E_RNA) where: Base-Base interactions energy: -453.452 where: short stacking energy: -167.265 Base-Backbone interact. energy: 0.285 local terms energy: -199.655155 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.233 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -597.187521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846185 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -169.599 Base-Backbone interact. energy: 2.173 local terms energy: -163.968475 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -922.513551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.513551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.671930 (E_RNA) where: Base-Base interactions energy: -634.769 where: short stacking energy: -272.752 Base-Backbone interact. energy: -0.648 local terms energy: -289.254561 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: 2.158 (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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -864.273655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.273655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.113510 (E_RNA) where: Base-Base interactions energy: -608.529 where: short stacking energy: -253.090 Base-Backbone interact. energy: -0.922 local terms energy: -255.662235 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -69.217 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -844.586659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.586659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.729241 (E_RNA) where: Base-Base interactions energy: -587.474 where: short stacking energy: -240.079 Base-Backbone interact. energy: -1.663 local terms energy: -256.673909 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -831.444667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.444667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.653118 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -230.982 Base-Backbone interact. energy: -0.065 local terms energy: -266.648662 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -71.300 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -780.257572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.257572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.706827 (E_RNA) where: Base-Base interactions energy: -531.719 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.468 local terms energy: -248.519808 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -63.704 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -802.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.157063 (E_RNA) where: Base-Base interactions energy: -545.008 where: short stacking energy: -224.757 Base-Backbone interact. energy: -0.735 local terms energy: -257.414070 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -75.355 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -756.034192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.034192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.726099 (E_RNA) where: Base-Base interactions energy: -529.402 where: short stacking energy: -209.184 Base-Backbone interact. energy: -0.208 local terms energy: -227.115639 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -65.851 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -712.059220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.059220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.169324 (E_RNA) where: Base-Base interactions energy: -492.642 where: short stacking energy: -198.054 Base-Backbone interact. energy: -2.469 local terms energy: -219.057764 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -55.022 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -639.791356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.791356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.608603 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -180.377 Base-Backbone interact. energy: -1.145 local terms energy: -198.427080 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 3.817 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -605.344515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066192 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -166.409 Base-Backbone interact. energy: 0.231 local terms energy: -189.617596 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -876.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.254321 (E_RNA) where: Base-Base interactions energy: -596.614 where: short stacking energy: -251.394 Base-Backbone interact. energy: -1.018 local terms energy: -279.622838 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -75.566 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: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -871.552354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.552354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.552016 (E_RNA) where: Base-Base interactions energy: -592.244 where: short stacking energy: -258.598 Base-Backbone interact. energy: -0.269 local terms energy: -280.038819 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -75.506 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -849.345968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.345968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.980685 (E_RNA) where: Base-Base interactions energy: -576.856 where: short stacking energy: -253.954 Base-Backbone interact. energy: -0.393 local terms energy: -272.731875 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -80.944 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -827.199779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.199779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.159617 (E_RNA) where: Base-Base interactions energy: -576.586 where: short stacking energy: -250.276 Base-Backbone interact. energy: -0.749 local terms energy: -250.824765 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -70.842 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -805.759186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.759186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.132602 (E_RNA) where: Base-Base interactions energy: -555.697 where: short stacking energy: -227.510 Base-Backbone interact. energy: -1.792 local terms energy: -248.644044 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -67.105 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -782.568018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.568018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.716881 (E_RNA) where: Base-Base interactions energy: -546.628 where: short stacking energy: -212.171 Base-Backbone interact. energy: -0.628 local terms energy: -236.461414 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -753.656514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.656514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.739220 (E_RNA) where: Base-Base interactions energy: -510.512 where: short stacking energy: -201.411 Base-Backbone interact. energy: 1.898 local terms energy: -246.125542 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -701.185247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.185247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.235017 (E_RNA) where: Base-Base interactions energy: -497.706 where: short stacking energy: -192.979 Base-Backbone interact. energy: -0.661 local terms energy: -205.868497 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -653.770360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.770360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.334657 (E_RNA) where: Base-Base interactions energy: -468.796 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.806 local terms energy: -185.732359 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -37.688 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -606.733888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751339 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.319 local terms energy: -191.147130 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -35.072 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -899.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.026600 (E_RNA) where: Base-Base interactions energy: -613.657 where: short stacking energy: -255.666 Base-Backbone interact. energy: -0.805 local terms energy: -285.564543 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -74.259 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -877.531737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.531737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.167476 (E_RNA) where: Base-Base interactions energy: -603.713 where: short stacking energy: -247.858 Base-Backbone interact. energy: -0.810 local terms energy: -273.644355 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -73.831 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -856.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.864958 (E_RNA) where: Base-Base interactions energy: -579.852 where: short stacking energy: -227.130 Base-Backbone interact. energy: -0.705 local terms energy: -277.308073 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -73.568 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -811.990916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.990916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.263988 (E_RNA) where: Base-Base interactions energy: -558.606 where: short stacking energy: -220.877 Base-Backbone interact. energy: -0.843 local terms energy: -253.814951 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -804.673132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.673132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.289499 (E_RNA) where: Base-Base interactions energy: -545.698 where: short stacking energy: -213.247 Base-Backbone interact. energy: -0.152 local terms energy: -259.439561 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -62.783 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -746.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.102113 (E_RNA) where: Base-Base interactions energy: -496.724 where: short stacking energy: -200.670 Base-Backbone interact. energy: -0.309 local terms energy: -250.068976 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -59.041 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -742.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.222741 (E_RNA) where: Base-Base interactions energy: -528.064 where: short stacking energy: -210.537 Base-Backbone interact. energy: -0.477 local terms energy: -216.681615 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -59.784 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -688.619197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.619197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.663001 (E_RNA) where: Base-Base interactions energy: -465.397 where: short stacking energy: -184.188 Base-Backbone interact. energy: -1.645 local terms energy: -222.621281 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -46.914 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -667.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.078248 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -187.611 Base-Backbone interact. energy: 2.575 local terms energy: -225.498437 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -581.423359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714492 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -130.915 Base-Backbone interact. energy: -1.316 local terms energy: -189.848201 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -906.079975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.079975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.721117 (E_RNA) where: Base-Base interactions energy: -626.657 where: short stacking energy: -274.866 Base-Backbone interact. energy: -0.654 local terms energy: -279.410480 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -83.380 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -858.301455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.301455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.896818 (E_RNA) where: Base-Base interactions energy: -587.377 where: short stacking energy: -257.284 Base-Backbone interact. energy: -0.660 local terms energy: -270.859837 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -74.667 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -842.968280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.968280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.307553 (E_RNA) where: Base-Base interactions energy: -591.320 where: short stacking energy: -236.736 Base-Backbone interact. energy: -0.456 local terms energy: -252.531023 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -67.197 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -835.904960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.904960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.602633 (E_RNA) where: Base-Base interactions energy: -583.027 where: short stacking energy: -241.924 Base-Backbone interact. energy: 1.385 local terms energy: -255.960858 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -68.020 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -756.650959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.650959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.832553 (E_RNA) where: Base-Base interactions energy: -505.989 where: short stacking energy: -198.607 Base-Backbone interact. energy: -0.653 local terms energy: -251.190752 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -54.934 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -784.603826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.603826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.200200 (E_RNA) where: Base-Base interactions energy: -557.954 where: short stacking energy: -226.871 Base-Backbone interact. energy: -1.081 local terms energy: -226.165387 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -65.128 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -771.592314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.592314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.813091 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -214.689 Base-Backbone interact. energy: 5.300 local terms energy: -238.871886 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -677.612765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.612765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.774335 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -181.586 Base-Backbone interact. energy: -1.529 local terms energy: -213.593917 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 4.162 (S_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: 92 Temperature: 1.300000 Total energy: -631.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.456852 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.907 local terms energy: -191.160237 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -582.991531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723788 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -145.909 Base-Backbone interact. energy: -1.097 local terms energy: -178.293496 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -905.622954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.622954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.258439 (E_RNA) where: Base-Base interactions energy: -633.939 where: short stacking energy: -253.956 Base-Backbone interact. energy: -0.613 local terms energy: -271.706620 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -75.481 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: 93 Temperature: 0.950000 Total energy: -867.876498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.876498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.007436 (E_RNA) where: Base-Base interactions energy: -604.789 where: short stacking energy: -245.194 Base-Backbone interact. energy: -0.995 local terms energy: -263.222761 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -73.129 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -852.051398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.051398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.101533 (E_RNA) where: Base-Base interactions energy: -584.560 where: short stacking energy: -259.031 Base-Backbone interact. energy: 0.536 local terms energy: -269.077453 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -81.252 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -803.825648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.825648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.509813 (E_RNA) where: Base-Base interactions energy: -544.751 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.897 local terms energy: -258.862359 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -67.069 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -779.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.243902 (E_RNA) where: Base-Base interactions energy: -536.637 where: short stacking energy: -218.137 Base-Backbone interact. energy: -0.426 local terms energy: -243.180437 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -68.853 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -753.743979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.743979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.400142 (E_RNA) where: Base-Base interactions energy: -543.133 where: short stacking energy: -227.004 Base-Backbone interact. energy: 0.956 local terms energy: -212.222953 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -741.828097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.828097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.865733 (E_RNA) where: Base-Base interactions energy: -516.741 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.692 local terms energy: -226.394541 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -692.562126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.562126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.892929 (E_RNA) where: Base-Base interactions energy: -463.527 where: short stacking energy: -180.133 Base-Backbone interact. energy: 0.802 local terms energy: -232.167226 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 2.331 (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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -621.672132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.672132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.192137 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -173.219 Base-Backbone interact. energy: 3.016 local terms energy: -178.815614 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -44.489 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -614.479507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.152749 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -176.026 Base-Backbone interact. energy: 3.695 local terms energy: -176.636871 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 3.673 (S_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: -897.605182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.605182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.898258 (E_RNA) where: Base-Base interactions energy: -619.708 where: short stacking energy: -253.203 Base-Backbone interact. energy: 0.087 local terms energy: -278.276937 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -864.947662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.947662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.469165 (E_RNA) where: Base-Base interactions energy: -605.064 where: short stacking energy: -250.707 Base-Backbone interact. energy: -0.517 local terms energy: -259.887810 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -851.377703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.581536 (E_RNA) where: Base-Base interactions energy: -571.040 where: short stacking energy: -247.411 Base-Backbone interact. energy: -1.640 local terms energy: -279.901140 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -77.889 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -815.605143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.605143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.647677 (E_RNA) where: Base-Base interactions energy: -552.526 where: short stacking energy: -228.756 Base-Backbone interact. energy: 1.405 local terms energy: -265.527110 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -64.721 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -776.738442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.738442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.242709 (E_RNA) where: Base-Base interactions energy: -543.611 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.548 local terms energy: -233.084072 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -766.869633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.869633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241916 (E_RNA) where: Base-Base interactions energy: -529.834 where: short stacking energy: -213.640 Base-Backbone interact. energy: -1.642 local terms energy: -236.766291 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -58.009 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -712.228032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.551524 (E_RNA) where: Base-Base interactions energy: -492.575 where: short stacking energy: -191.859 Base-Backbone interact. energy: 1.115 local terms energy: -224.091845 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -706.334273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.334273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.864939 (E_RNA) where: Base-Base interactions energy: -494.791 where: short stacking energy: -198.250 Base-Backbone interact. energy: -1.843 local terms energy: -211.262272 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -625.989619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.142199 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.709 local terms energy: -201.456023 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -601.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159460 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -166.289 Base-Backbone interact. energy: 9.301 local terms energy: -208.861185 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -911.985617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.985617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.108987 (E_RNA) where: Base-Base interactions energy: -618.175 where: short stacking energy: -249.340 Base-Backbone interact. energy: -0.737 local terms energy: -294.196728 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -77.466 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -871.865493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.884831 (E_RNA) where: Base-Base interactions energy: -606.816 where: short stacking energy: -268.202 Base-Backbone interact. energy: -0.677 local terms energy: -265.391639 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -76.940 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -860.049863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.769073 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -237.833 Base-Backbone interact. energy: -2.151 local terms energy: -266.004702 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -71.907 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -814.621692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.621692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.338104 (E_RNA) where: Base-Base interactions energy: -567.053 where: short stacking energy: -228.195 Base-Backbone interact. energy: -1.167 local terms energy: -247.117292 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -71.303 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -800.854393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.854393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.009100 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -223.069 Base-Backbone interact. energy: -0.750 local terms energy: -247.890480 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -64.233 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -713.426251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.426251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.207926 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -190.059 Base-Backbone interact. energy: -0.567 local terms energy: -209.331600 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 3.782 (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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -727.552811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.878489 (E_RNA) where: Base-Base interactions energy: -504.049 where: short stacking energy: -204.451 Base-Backbone interact. energy: -1.068 local terms energy: -223.760908 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -60.520 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -683.371884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.177116 (E_RNA) where: Base-Base interactions energy: -477.468 where: short stacking energy: -181.975 Base-Backbone interact. energy: -1.491 local terms energy: -206.637562 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -617.534206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.534206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.941068 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -165.615 Base-Backbone interact. energy: 0.644 local terms energy: -196.969509 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -45.634 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -610.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198119 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -164.490 Base-Backbone interact. energy: 0.346 local terms energy: -201.405902 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -903.316162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.316162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.860305 (E_RNA) where: Base-Base interactions energy: -623.680 where: short stacking energy: -255.335 Base-Backbone interact. energy: -2.625 local terms energy: -277.555284 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -76.856 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -885.468177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.468177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.241724 (E_RNA) where: Base-Base interactions energy: -603.391 where: short stacking energy: -250.575 Base-Backbone interact. energy: -1.197 local terms energy: -282.653794 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -72.270 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -848.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.394731 (E_RNA) where: Base-Base interactions energy: -582.619 where: short stacking energy: -235.553 Base-Backbone interact. energy: -1.511 local terms energy: -265.264727 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -75.805 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -797.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.941099 (E_RNA) where: Base-Base interactions energy: -545.125 where: short stacking energy: -226.409 Base-Backbone interact. energy: -0.941 local terms energy: -251.874329 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -800.013633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.085860 (E_RNA) where: Base-Base interactions energy: -572.452 where: short stacking energy: -213.318 Base-Backbone interact. energy: -1.353 local terms energy: -227.280170 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -54.175 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -693.151715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.151715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.661240 (E_RNA) where: Base-Base interactions energy: -481.060 where: short stacking energy: -196.491 Base-Backbone interact. energy: -3.002 local terms energy: -211.599156 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -54.317 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -756.854972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.762279 (E_RNA) where: Base-Base interactions energy: -524.554 where: short stacking energy: -204.657 Base-Backbone interact. energy: -0.558 local terms energy: -232.650565 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -53.937 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -699.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.583778 (E_RNA) where: Base-Base interactions energy: -480.389 where: short stacking energy: -181.405 Base-Backbone interact. energy: -0.325 local terms energy: -218.870101 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -586.670538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115149 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -170.305 Base-Backbone interact. energy: -1.030 local terms energy: -184.923853 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -614.606610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.606610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.499806 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -172.731 Base-Backbone interact. energy: 1.184 local terms energy: -184.952839 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -38.963 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -909.003465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.003465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.300950 (E_RNA) where: Base-Base interactions energy: -629.871 where: short stacking energy: -261.664 Base-Backbone interact. energy: -1.575 local terms energy: -277.855014 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -846.308452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.308452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.962512 (E_RNA) where: Base-Base interactions energy: -575.048 where: short stacking energy: -237.293 Base-Backbone interact. energy: -1.292 local terms energy: -270.622765 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -70.101 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -867.115955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.115955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.884247 (E_RNA) where: Base-Base interactions energy: -611.281 where: short stacking energy: -250.137 Base-Backbone interact. energy: -0.767 local terms energy: -255.836370 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -73.990 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -810.073234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.073234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.092183 (E_RNA) where: Base-Base interactions energy: -551.347 where: short stacking energy: -227.847 Base-Backbone interact. energy: 1.379 local terms energy: -261.123728 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -69.128 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -798.370994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.370994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.076521 (E_RNA) where: Base-Base interactions energy: -555.896 where: short stacking energy: -225.179 Base-Backbone interact. energy: 0.856 local terms energy: -244.036634 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -65.274 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -765.532704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.532704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.962986 (E_RNA) where: Base-Base interactions energy: -533.284 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.314 local terms energy: -232.364659 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -674.297010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.161182 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -184.764 Base-Backbone interact. energy: 0.355 local terms energy: -198.085261 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -702.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.488465 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -181.144 Base-Backbone interact. energy: -1.318 local terms energy: -212.995520 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -51.577 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -588.881176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.881176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608990 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -166.673 Base-Backbone interact. energy: 1.837 local terms energy: -177.898947 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -614.880379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.880379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037241 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -171.585 Base-Backbone interact. energy: -1.196 local terms energy: -188.077726 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 2.157 (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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -871.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.877088 (E_RNA) where: Base-Base interactions energy: -581.825 where: short stacking energy: -260.423 Base-Backbone interact. energy: 0.936 local terms energy: -290.987852 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -83.331 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -882.965640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.965640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.482610 (E_RNA) where: Base-Base interactions energy: -599.448 where: short stacking energy: -252.757 Base-Backbone interact. energy: 0.878 local terms energy: -285.913094 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -76.120 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -838.979657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.979657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.463536 (E_RNA) where: Base-Base interactions energy: -581.714 where: short stacking energy: -242.062 Base-Backbone interact. energy: 0.570 local terms energy: -258.319119 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -792.068884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.068884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.921173 (E_RNA) where: Base-Base interactions energy: -546.526 where: short stacking energy: -218.477 Base-Backbone interact. energy: -1.324 local terms energy: -245.070966 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -62.965 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -805.043522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.043522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.207522 (E_RNA) where: Base-Base interactions energy: -547.644 where: short stacking energy: -223.174 Base-Backbone interact. energy: -0.752 local terms energy: -257.811344 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -756.572784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.572784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.998687 (E_RNA) where: Base-Base interactions energy: -530.571 where: short stacking energy: -201.193 Base-Backbone interact. energy: -0.729 local terms energy: -225.698844 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -60.168 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -743.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.262200 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -201.054 Base-Backbone interact. energy: -1.119 local terms energy: -231.685219 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -644.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.960201 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -191.397 Base-Backbone interact. energy: -0.117 local terms energy: -196.092269 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 5.353 (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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -635.711628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.711628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.212127 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.233 local terms energy: -212.105785 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 5.500 (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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -577.390696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240245 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.394 local terms energy: -162.946190 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 3.850 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -879.995204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.995204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.630071 (E_RNA) where: Base-Base interactions energy: -596.351 where: short stacking energy: -254.185 Base-Backbone interact. energy: -0.948 local terms energy: -283.331280 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -72.974 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -866.750938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.750938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.267775 (E_RNA) where: Base-Base interactions energy: -595.022 where: short stacking energy: -267.936 Base-Backbone interact. energy: -1.470 local terms energy: -270.776240 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -77.679 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: 99 Temperature: 1.000000 Total energy: -880.182302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.864372 (E_RNA) where: Base-Base interactions energy: -597.524 where: short stacking energy: -264.008 Base-Backbone interact. energy: 0.095 local terms energy: -283.434927 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -817.377521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.377521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.444119 (E_RNA) where: Base-Base interactions energy: -586.098 where: short stacking energy: -228.069 Base-Backbone interact. energy: -2.218 local terms energy: -230.128465 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -797.096207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.096207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.524315 (E_RNA) where: Base-Base interactions energy: -554.613 where: short stacking energy: -210.946 Base-Backbone interact. energy: 0.324 local terms energy: -243.235413 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -757.310220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.310220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553443 (E_RNA) where: Base-Base interactions energy: -518.183 where: short stacking energy: -197.656 Base-Backbone interact. energy: 1.651 local terms energy: -242.020841 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -56.643 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -723.723594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.723594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.256817 (E_RNA) where: Base-Base interactions energy: -509.203 where: short stacking energy: -208.103 Base-Backbone interact. energy: 4.131 local terms energy: -219.559545 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -695.682382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.682382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.510679 (E_RNA) where: Base-Base interactions energy: -482.261 where: short stacking energy: -187.967 Base-Backbone interact. energy: -0.332 local terms energy: -218.917719 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 5.828 (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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -628.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.291324 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -182.230 Base-Backbone interact. energy: 3.007 local terms energy: -184.767643 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -567.903727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111207 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -145.590 Base-Backbone interact. energy: -2.923 local terms energy: -191.176491 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -879.156022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.156022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.899243 (E_RNA) where: Base-Base interactions energy: -598.862 where: short stacking energy: -256.913 Base-Backbone interact. energy: -0.512 local terms energy: -280.524862 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -83.751 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -855.734766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.734766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.228598 (E_RNA) where: Base-Base interactions energy: -575.144 where: short stacking energy: -242.702 Base-Backbone interact. energy: -0.667 local terms energy: -280.417302 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -69.616 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: 100 Temperature: 1.000000 Total energy: -872.465893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.465893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.484330 (E_RNA) where: Base-Base interactions energy: -614.607 where: short stacking energy: -250.869 Base-Backbone interact. energy: -0.074 local terms energy: -258.803779 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -81.932 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -815.865795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.865795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.607571 (E_RNA) where: Base-Base interactions energy: -566.709 where: short stacking energy: -228.587 Base-Backbone interact. energy: -0.186 local terms energy: -249.713031 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -64.106 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -800.007432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.007432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.710085 (E_RNA) where: Base-Base interactions energy: -550.842 where: short stacking energy: -211.910 Base-Backbone interact. energy: 1.003 local terms energy: -251.871085 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -61.603 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -734.785606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.785606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.822880 (E_RNA) where: Base-Base interactions energy: -511.664 where: short stacking energy: -205.238 Base-Backbone interact. energy: -1.536 local terms energy: -224.622467 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -763.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.786062 (E_RNA) where: Base-Base interactions energy: -530.909 where: short stacking energy: -210.883 Base-Backbone interact. energy: -0.729 local terms energy: -233.635084 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -677.450423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.450423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.236073 (E_RNA) where: Base-Base interactions energy: -473.682 where: short stacking energy: -187.129 Base-Backbone interact. energy: 3.842 local terms energy: -210.396089 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -53.548 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -634.830153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.830153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723432 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.787 local terms energy: -190.776672 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -560.626160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066153 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -158.250 Base-Backbone interact. energy: 3.355 local terms energy: -173.078442 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -896.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.852976 (E_RNA) where: Base-Base interactions energy: -604.685 where: short stacking energy: -265.788 Base-Backbone interact. energy: 0.550 local terms energy: -292.717145 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -81.333 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -895.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.757385 (E_RNA) where: Base-Base interactions energy: -626.870 where: short stacking energy: -258.381 Base-Backbone interact. energy: -0.648 local terms energy: -268.239565 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -80.690 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -856.586510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.586510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.411794 (E_RNA) where: Base-Base interactions energy: -587.925 where: short stacking energy: -243.048 Base-Backbone interact. energy: 0.862 local terms energy: -270.348785 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -75.311 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -805.624372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.624372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.890942 (E_RNA) where: Base-Base interactions energy: -575.062 where: short stacking energy: -227.770 Base-Backbone interact. energy: -1.810 local terms energy: -230.019268 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -63.455 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -775.645541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.645541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.197353 (E_RNA) where: Base-Base interactions energy: -531.329 where: short stacking energy: -215.297 Base-Backbone interact. energy: -0.564 local terms energy: -245.304213 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -61.780 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -751.631814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.631814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.978104 (E_RNA) where: Base-Base interactions energy: -503.723 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.162 local terms energy: -249.092891 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -63.347 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -726.016117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.016117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.749826 (E_RNA) where: Base-Base interactions energy: -521.102 where: short stacking energy: -198.418 Base-Backbone interact. energy: -1.563 local terms energy: -205.254017 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -643.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.294707 (E_RNA) where: Base-Base interactions energy: -453.115 where: short stacking energy: -182.952 Base-Backbone interact. energy: 3.793 local terms energy: -197.972338 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -673.057550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.057550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.803444 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -188.260 Base-Backbone interact. energy: 0.049 local terms energy: -195.169628 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -612.257978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.704701 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.250 local terms energy: -203.396886 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -905.265763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.265763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.577233 (E_RNA) where: Base-Base interactions energy: -635.416 where: short stacking energy: -265.864 Base-Backbone interact. energy: 1.074 local terms energy: -271.234654 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -75.691 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -884.861799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.861799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.293234 (E_RNA) where: Base-Base interactions energy: -613.344 where: short stacking energy: -265.241 Base-Backbone interact. energy: -0.536 local terms energy: -272.413621 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -77.175 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -829.013498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.013498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.516641 (E_RNA) where: Base-Base interactions energy: -578.066 where: short stacking energy: -231.946 Base-Backbone interact. energy: -1.135 local terms energy: -250.315929 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -838.444138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.444138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.025205 (E_RNA) where: Base-Base interactions energy: -589.293 where: short stacking energy: -235.889 Base-Backbone interact. energy: -1.315 local terms energy: -248.416447 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -787.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.183230 (E_RNA) where: Base-Base interactions energy: -534.958 where: short stacking energy: -209.410 Base-Backbone interact. energy: 0.820 local terms energy: -254.045180 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -770.083154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.083154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.738494 (E_RNA) where: Base-Base interactions energy: -523.111 where: short stacking energy: -218.508 Base-Backbone interact. energy: -1.233 local terms energy: -246.394658 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -735.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.514892 (E_RNA) where: Base-Base interactions energy: -506.520 where: short stacking energy: -207.820 Base-Backbone interact. energy: 0.084 local terms energy: -230.455415 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -640.606831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.606831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.243254 (E_RNA) where: Base-Base interactions energy: -458.575 where: short stacking energy: -175.373 Base-Backbone interact. energy: 0.989 local terms energy: -186.657092 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -646.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.736398 (E_RNA) where: Base-Base interactions energy: -454.447 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.523 local terms energy: -197.765690 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -545.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263865 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.389 local terms energy: -179.138027 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 7.835 (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: 103 Temperature: 0.900000 Total energy: -904.359435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.359435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.564217 (E_RNA) where: Base-Base interactions energy: -627.193 where: short stacking energy: -274.440 Base-Backbone interact. energy: -1.867 local terms energy: -276.503901 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -85.626 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -860.550259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.550259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.939672 (E_RNA) where: Base-Base interactions energy: -591.343 where: short stacking energy: -263.601 Base-Backbone interact. energy: -1.378 local terms energy: -269.219147 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -831.703803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.990281 (E_RNA) where: Base-Base interactions energy: -567.152 where: short stacking energy: -224.350 Base-Backbone interact. energy: 0.802 local terms energy: -266.640577 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -69.708 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -819.152751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.019461 (E_RNA) where: Base-Base interactions energy: -570.590 where: short stacking energy: -226.240 Base-Backbone interact. energy: -1.036 local terms energy: -248.393037 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -779.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.661974 (E_RNA) where: Base-Base interactions energy: -542.731 where: short stacking energy: -214.336 Base-Backbone interact. energy: -1.225 local terms energy: -237.705692 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -54.340 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -799.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.878351 (E_RNA) where: Base-Base interactions energy: -557.500 where: short stacking energy: -228.473 Base-Backbone interact. energy: 0.716 local terms energy: -243.093794 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -714.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.895131 (E_RNA) where: Base-Base interactions energy: -489.176 where: short stacking energy: -193.276 Base-Backbone interact. energy: -1.254 local terms energy: -226.428631 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -670.574278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.574278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.786484 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -178.892 Base-Backbone interact. energy: 0.672 local terms energy: -203.763012 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -643.366524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.366524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.219555 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -172.116 Base-Backbone interact. energy: 0.416 local terms energy: -218.180887 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -552.553964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515590 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -139.760 Base-Backbone interact. energy: 4.473 local terms energy: -199.592280 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 11.962 (S_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: -886.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.953767 (E_RNA) where: Base-Base interactions energy: -598.113 where: short stacking energy: -271.453 Base-Backbone interact. energy: -0.676 local terms energy: -288.164613 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -80.478 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -865.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.043578 (E_RNA) where: Base-Base interactions energy: -591.619 where: short stacking energy: -250.021 Base-Backbone interact. energy: -0.699 local terms energy: -273.725849 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -834.790522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.790522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.331468 (E_RNA) where: Base-Base interactions energy: -561.967 where: short stacking energy: -243.456 Base-Backbone interact. energy: -0.576 local terms energy: -273.788837 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -77.097 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -837.723765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.723765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.220637 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -236.578 Base-Backbone interact. energy: -0.091 local terms energy: -260.147941 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -71.935 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -806.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.803372 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -226.105 Base-Backbone interact. energy: -0.940 local terms energy: -249.793808 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -777.119003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.119003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.514715 (E_RNA) where: Base-Base interactions energy: -540.118 where: short stacking energy: -221.083 Base-Backbone interact. energy: -0.580 local terms energy: -237.816338 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -696.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.290019 (E_RNA) where: Base-Base interactions energy: -472.696 where: short stacking energy: -188.170 Base-Backbone interact. energy: -0.758 local terms energy: -225.836238 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -701.659741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.659741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.573413 (E_RNA) where: Base-Base interactions energy: -494.525 where: short stacking energy: -189.758 Base-Backbone interact. energy: 0.845 local terms energy: -208.998761 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -638.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.941020 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.870 local terms energy: -206.539891 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -46.741 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: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -559.553134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.553134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716093 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.677 local terms energy: -168.925167 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 12.163 (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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -893.229768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.229768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.227426 (E_RNA) where: Base-Base interactions energy: -599.409 where: short stacking energy: -248.814 Base-Backbone interact. energy: -0.894 local terms energy: -293.924135 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -82.784 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -881.183198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.183198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.343232 (E_RNA) where: Base-Base interactions energy: -602.071 where: short stacking energy: -251.695 Base-Backbone interact. energy: 1.330 local terms energy: -281.602281 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -79.974 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -857.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.394192 (E_RNA) where: Base-Base interactions energy: -576.072 where: short stacking energy: -229.100 Base-Backbone interact. energy: -0.266 local terms energy: -281.056435 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -819.609596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.609596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.951933 (E_RNA) where: Base-Base interactions energy: -581.620 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.568 local terms energy: -237.763466 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -794.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.128892 (E_RNA) where: Base-Base interactions energy: -550.748 where: short stacking energy: -218.391 Base-Backbone interact. energy: -0.674 local terms energy: -243.706775 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -63.206 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -767.041676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.041676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.677336 (E_RNA) where: Base-Base interactions energy: -519.087 where: short stacking energy: -217.642 Base-Backbone interact. energy: -1.516 local terms energy: -247.074926 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -696.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.888472 (E_RNA) where: Base-Base interactions energy: -475.493 where: short stacking energy: -190.531 Base-Backbone interact. energy: 0.452 local terms energy: -227.848068 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -55.619 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -733.671507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.671507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.330333 (E_RNA) where: Base-Base interactions energy: -520.395 where: short stacking energy: -204.574 Base-Backbone interact. energy: -1.208 local terms energy: -212.727622 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -54.748 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -616.733246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.733246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.760291 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.722 local terms energy: -198.177530 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -548.840215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163937 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -142.264 Base-Backbone interact. energy: 0.093 local terms energy: -166.917607 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -880.799301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.799301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.237149 (E_RNA) where: Base-Base interactions energy: -612.066 where: short stacking energy: -258.247 Base-Backbone interact. energy: -0.091 local terms energy: -270.080461 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -72.725 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -874.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.423787 (E_RNA) where: Base-Base interactions energy: -599.727 where: short stacking energy: -255.171 Base-Backbone interact. energy: -0.199 local terms energy: -276.497420 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -841.399395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.399395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.006658 (E_RNA) where: Base-Base interactions energy: -577.392 where: short stacking energy: -226.994 Base-Backbone interact. energy: -1.306 local terms energy: -263.308735 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -69.462 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -827.203980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.203980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.346047 (E_RNA) where: Base-Base interactions energy: -565.579 where: short stacking energy: -241.509 Base-Backbone interact. energy: -0.071 local terms energy: -263.695565 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -76.011 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -804.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.466133 (E_RNA) where: Base-Base interactions energy: -554.826 where: short stacking energy: -224.432 Base-Backbone interact. energy: -0.718 local terms energy: -248.922142 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -778.511719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.511719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.199388 (E_RNA) where: Base-Base interactions energy: -549.085 where: short stacking energy: -222.562 Base-Backbone interact. energy: 0.589 local terms energy: -230.703714 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -63.237 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -747.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.065464 (E_RNA) where: Base-Base interactions energy: -512.324 where: short stacking energy: -204.634 Base-Backbone interact. energy: -0.043 local terms energy: -235.698514 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -63.519 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -678.931671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.931671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.087534 (E_RNA) where: Base-Base interactions energy: -471.820 where: short stacking energy: -190.207 Base-Backbone interact. energy: -1.130 local terms energy: -212.137469 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 6.156 (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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -584.250588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995918 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.865 local terms energy: -197.301650 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 13.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -609.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339390 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.064 local terms energy: -169.866480 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 3.107 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -889.532057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.532057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.079676 (E_RNA) where: Base-Base interactions energy: -621.884 where: short stacking energy: -247.698 Base-Backbone interact. energy: -0.487 local terms energy: -267.708591 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -76.873 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -852.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.365479 (E_RNA) where: Base-Base interactions energy: -593.505 where: short stacking energy: -243.159 Base-Backbone interact. energy: 0.470 local terms energy: -261.330610 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -836.434442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.434442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.979962 (E_RNA) where: Base-Base interactions energy: -585.341 where: short stacking energy: -233.683 Base-Backbone interact. energy: -1.150 local terms energy: -250.488305 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -841.731459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.731459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.398739 (E_RNA) where: Base-Base interactions energy: -593.173 where: short stacking energy: -245.609 Base-Backbone interact. energy: 1.663 local terms energy: -252.888828 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -76.943 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -796.504877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.504877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.871954 (E_RNA) where: Base-Base interactions energy: -558.829 where: short stacking energy: -219.079 Base-Backbone interact. energy: -0.492 local terms energy: -239.012792 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -779.597063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.597063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.208973 (E_RNA) where: Base-Base interactions energy: -536.162 where: short stacking energy: -213.764 Base-Backbone interact. energy: 0.305 local terms energy: -244.352062 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -727.876653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.876653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.113487 (E_RNA) where: Base-Base interactions energy: -499.104 where: short stacking energy: -205.479 Base-Backbone interact. energy: -2.474 local terms energy: -227.535052 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -676.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.479145 (E_RNA) where: Base-Base interactions energy: -456.226 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.885 local terms energy: -221.368561 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -43.915 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -573.748914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065682 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -146.440 Base-Backbone interact. energy: -1.056 local terms energy: -185.372577 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -604.058676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.058676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192464 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -159.009 Base-Backbone interact. energy: -1.020 local terms energy: -182.350079 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -40.199 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -894.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.892900 (E_RNA) where: Base-Base interactions energy: -614.931 where: short stacking energy: -261.577 Base-Backbone interact. energy: -0.131 local terms energy: -279.830762 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -864.307513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.307513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.785250 (E_RNA) where: Base-Base interactions energy: -601.494 where: short stacking energy: -262.645 Base-Backbone interact. energy: -0.565 local terms energy: -263.726922 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -78.896 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -844.003957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.003957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.726023 (E_RNA) where: Base-Base interactions energy: -579.998 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.284 local terms energy: -265.444008 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: 1.722 (S_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: 108 Temperature: 1.050000 Total energy: -836.865150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.865150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.676765 (E_RNA) where: Base-Base interactions energy: -581.106 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.215 local terms energy: -256.355691 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -74.718 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -787.315257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.315257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.169168 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -224.353 Base-Backbone interact. energy: -0.715 local terms energy: -234.444503 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -69.337 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -796.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.921889 (E_RNA) where: Base-Base interactions energy: -560.816 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.035 local terms energy: -236.070692 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -62.685 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -686.680743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.680743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.246501 (E_RNA) where: Base-Base interactions energy: -469.255 where: short stacking energy: -191.761 Base-Backbone interact. energy: -0.956 local terms energy: -222.034946 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 5.566 (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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -728.092440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.092440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.953436 (E_RNA) where: Base-Base interactions energy: -496.590 where: short stacking energy: -194.350 Base-Backbone interact. energy: -0.669 local terms energy: -231.694380 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -56.666 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -609.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.538360 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -154.489 Base-Backbone interact. energy: 0.546 local terms energy: -188.396463 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -551.623851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494104 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.095 local terms energy: -180.279001 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 14.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -894.877204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.877204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.429884 (E_RNA) where: Base-Base interactions energy: -611.661 where: short stacking energy: -254.433 Base-Backbone interact. energy: -0.869 local terms energy: -282.900468 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -80.837 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -867.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.438351 (E_RNA) where: Base-Base interactions energy: -600.959 where: short stacking energy: -258.825 Base-Backbone interact. energy: -1.200 local terms energy: -267.279164 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 1.679 (S_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: 109 Temperature: 1.000000 Total energy: -857.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.517187 (E_RNA) where: Base-Base interactions energy: -598.286 where: short stacking energy: -258.315 Base-Backbone interact. energy: -0.272 local terms energy: -263.213083 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -821.151810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.151810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.823669 (E_RNA) where: Base-Base interactions energy: -555.496 where: short stacking energy: -238.086 Base-Backbone interact. energy: -0.696 local terms energy: -266.630954 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -74.652 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -803.679350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.679350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.342633 (E_RNA) where: Base-Base interactions energy: -555.084 where: short stacking energy: -217.813 Base-Backbone interact. energy: -0.818 local terms energy: -249.440869 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -61.531 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -791.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.421392 (E_RNA) where: Base-Base interactions energy: -559.890 where: short stacking energy: -236.529 Base-Backbone interact. energy: -0.081 local terms energy: -232.450679 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -68.032 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -690.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.470873 (E_RNA) where: Base-Base interactions energy: -474.820 where: short stacking energy: -189.201 Base-Backbone interact. energy: 4.066 local terms energy: -224.717072 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -53.522 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -713.507513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.817363 (E_RNA) where: Base-Base interactions energy: -500.867 where: short stacking energy: -199.382 Base-Backbone interact. energy: 0.918 local terms energy: -214.867969 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -604.193656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.039060 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.682 local terms energy: -210.183350 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.059 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -553.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875153 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.463 local terms energy: -188.979316 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -895.443337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.434823 (E_RNA) where: Base-Base interactions energy: -608.585 where: short stacking energy: -262.810 Base-Backbone interact. energy: -0.299 local terms energy: -288.550333 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -879.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.031640 (E_RNA) where: Base-Base interactions energy: -601.581 where: short stacking energy: -252.460 Base-Backbone interact. energy: -0.118 local terms energy: -278.331918 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -76.019 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -855.003492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.003492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.136159 (E_RNA) where: Base-Base interactions energy: -580.091 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.288 local terms energy: -275.756880 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -76.154 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -828.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.824016 (E_RNA) where: Base-Base interactions energy: -576.722 where: short stacking energy: -239.321 Base-Backbone interact. energy: 0.237 local terms energy: -252.339770 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -75.244 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -807.191152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.191152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.787666 (E_RNA) where: Base-Base interactions energy: -549.588 where: short stacking energy: -217.189 Base-Backbone interact. energy: -0.504 local terms energy: -258.695419 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 1.597 (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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -766.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.218887 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -204.263 Base-Backbone interact. energy: -0.300 local terms energy: -226.326457 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -742.839290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.839290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.991472 (E_RNA) where: Base-Base interactions energy: -517.948 where: short stacking energy: -203.909 Base-Backbone interact. energy: 0.373 local terms energy: -226.416248 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -56.060 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -685.604666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.604666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.840459 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -175.350 Base-Backbone interact. energy: 0.358 local terms energy: -215.775866 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -630.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.644199 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.736 local terms energy: -208.477346 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -614.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338176 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.564 local terms energy: -196.162243 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -876.835981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.835981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237840 (E_RNA) where: Base-Base interactions energy: -606.342 where: short stacking energy: -251.365 Base-Backbone interact. energy: -1.605 local terms energy: -269.291373 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -77.390 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -864.042986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.042986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.515991 (E_RNA) where: Base-Base interactions energy: -588.647 where: short stacking energy: -251.202 Base-Backbone interact. energy: -1.063 local terms energy: -275.805500 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -83.345 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -855.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.802250 (E_RNA) where: Base-Base interactions energy: -587.238 where: short stacking energy: -239.991 Base-Backbone interact. energy: -0.538 local terms energy: -269.027050 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -74.579 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -818.021849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.021849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.307906 (E_RNA) where: Base-Base interactions energy: -567.839 where: short stacking energy: -230.389 Base-Backbone interact. energy: -0.553 local terms energy: -249.916051 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -802.549290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.549290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.249418 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -226.571 Base-Backbone interact. energy: -1.303 local terms energy: -242.367428 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 2.700 (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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -752.965959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.965959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.654966 (E_RNA) where: Base-Base interactions energy: -517.826 where: short stacking energy: -210.373 Base-Backbone interact. energy: 0.404 local terms energy: -236.233258 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -733.528812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.528812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.725145 (E_RNA) where: Base-Base interactions energy: -505.282 where: short stacking energy: -194.595 Base-Backbone interact. energy: 0.111 local terms energy: -229.553809 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -699.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.128960 (E_RNA) where: Base-Base interactions energy: -490.089 where: short stacking energy: -184.346 Base-Backbone interact. energy: 2.822 local terms energy: -213.862521 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -54.689 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -639.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292940 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -193.545 Base-Backbone interact. energy: 0.081 local terms energy: -196.877555 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 5.960 (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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -584.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331412 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -156.669 Base-Backbone interact. energy: 1.202 local terms energy: -197.616110 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -887.459382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.459382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.025191 (E_RNA) where: Base-Base interactions energy: -610.347 where: short stacking energy: -259.821 Base-Backbone interact. energy: -0.898 local terms energy: -276.780513 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -72.580 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -874.788800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.788800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.964420 (E_RNA) where: Base-Base interactions energy: -606.579 where: short stacking energy: -253.826 Base-Backbone interact. energy: -0.316 local terms energy: -269.069432 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -79.323 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -842.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.608277 (E_RNA) where: Base-Base interactions energy: -577.574 where: short stacking energy: -243.319 Base-Backbone interact. energy: -0.552 local terms energy: -266.482742 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -74.115 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -812.788849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.788849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.175618 (E_RNA) where: Base-Base interactions energy: -544.038 where: short stacking energy: -209.402 Base-Backbone interact. energy: -0.319 local terms energy: -268.819070 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -792.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.816208 (E_RNA) where: Base-Base interactions energy: -545.861 where: short stacking energy: -219.402 Base-Backbone interact. energy: -0.766 local terms energy: -247.189287 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -69.360 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -786.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.805819 (E_RNA) where: Base-Base interactions energy: -542.780 where: short stacking energy: -234.395 Base-Backbone interact. energy: -1.402 local terms energy: -243.623616 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -60.773 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -745.841193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.841193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.440159 (E_RNA) where: Base-Base interactions energy: -526.571 where: short stacking energy: -215.042 Base-Backbone interact. energy: -0.222 local terms energy: -219.647185 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -681.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.273885 (E_RNA) where: Base-Base interactions energy: -465.932 where: short stacking energy: -186.673 Base-Backbone interact. energy: -0.730 local terms energy: -216.611680 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -45.170 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -643.164164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.164164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974301 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -180.459 Base-Backbone interact. energy: -1.067 local terms energy: -199.575032 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -568.394611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543507 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.033 local terms energy: -201.865068 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -883.183848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.183848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.408654 (E_RNA) where: Base-Base interactions energy: -613.927 where: short stacking energy: -265.177 Base-Backbone interact. energy: -0.181 local terms energy: -270.300048 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -75.168 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -872.314052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.314052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602956 (E_RNA) where: Base-Base interactions energy: -596.431 where: short stacking energy: -249.882 Base-Backbone interact. energy: -0.736 local terms energy: -277.436084 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -78.800 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -859.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.526323 (E_RNA) where: Base-Base interactions energy: -586.429 where: short stacking energy: -251.066 Base-Backbone interact. energy: -0.289 local terms energy: -273.807714 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -80.391 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -844.627123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.627123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.687819 (E_RNA) where: Base-Base interactions energy: -585.536 where: short stacking energy: -235.961 Base-Backbone interact. energy: -0.335 local terms energy: -260.816806 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -72.277 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -808.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.087062 (E_RNA) where: Base-Base interactions energy: -551.591 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.056 local terms energy: -258.439960 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -60.893 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -779.419620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.419620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.364842 (E_RNA) where: Base-Base interactions energy: -550.320 where: short stacking energy: -221.257 Base-Backbone interact. energy: -0.552 local terms energy: -230.493000 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -63.134 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -740.729334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.729334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.566048 (E_RNA) where: Base-Base interactions energy: -518.391 where: short stacking energy: -202.503 Base-Backbone interact. energy: -1.291 local terms energy: -221.884608 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.519 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -682.314263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.314263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.384205 (E_RNA) where: Base-Base interactions energy: -456.697 where: short stacking energy: -189.507 Base-Backbone interact. energy: -0.270 local terms energy: -231.416766 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: 6.070 (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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -636.214800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.214800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.136335 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -174.840 Base-Backbone interact. energy: -1.490 local terms energy: -209.098535 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 3.922 (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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -586.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840930 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.310 local terms energy: -191.204481 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 16.927 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -885.551081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.297939 (E_RNA) where: Base-Base interactions energy: -603.950 where: short stacking energy: -251.971 Base-Backbone interact. energy: -0.503 local terms energy: -282.845506 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -861.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.514689 (E_RNA) where: Base-Base interactions energy: -601.320 where: short stacking energy: -253.909 Base-Backbone interact. energy: -0.137 local terms energy: -262.057480 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -74.654 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -871.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.772733 (E_RNA) where: Base-Base interactions energy: -597.418 where: short stacking energy: -256.247 Base-Backbone interact. energy: 0.282 local terms energy: -275.636132 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -81.068 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -846.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.248601 (E_RNA) where: Base-Base interactions energy: -580.674 where: short stacking energy: -245.777 Base-Backbone interact. energy: -1.750 local terms energy: -265.824488 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -77.906 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -797.031783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.031783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.081229 (E_RNA) where: Base-Base interactions energy: -536.506 where: short stacking energy: -219.572 Base-Backbone interact. energy: -1.253 local terms energy: -260.321350 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -66.825 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -780.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.262475 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -232.556 Base-Backbone interact. energy: 0.136 local terms energy: -226.096449 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -746.237451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.237451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.953948 (E_RNA) where: Base-Base interactions energy: -531.117 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.749 local terms energy: -216.088844 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -53.988 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -693.650713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.248713 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -196.247 Base-Backbone interact. energy: -0.728 local terms energy: -221.873481 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -56.327 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -629.575830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.575830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.729233 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.744 local terms energy: -203.307999 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -36.517 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -581.011273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864346 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -167.119 Base-Backbone interact. energy: -1.660 local terms energy: -201.714669 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -879.695622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.695622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.293455 (E_RNA) where: Base-Base interactions energy: -594.443 where: short stacking energy: -262.574 Base-Backbone interact. energy: -0.535 local terms energy: -286.348801 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -855.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.699002 (E_RNA) where: Base-Base interactions energy: -583.177 where: short stacking energy: -246.621 Base-Backbone interact. energy: -0.649 local terms energy: -271.873163 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -73.996 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -843.739460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.739460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.433298 (E_RNA) where: Base-Base interactions energy: -585.301 where: short stacking energy: -249.083 Base-Backbone interact. energy: -1.360 local terms energy: -257.772439 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -830.794769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.794769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.070783 (E_RNA) where: Base-Base interactions energy: -562.352 where: short stacking energy: -231.443 Base-Backbone interact. energy: -0.366 local terms energy: -269.352715 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -74.431 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -834.946435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.946435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.964173 (E_RNA) where: Base-Base interactions energy: -594.963 where: short stacking energy: -235.070 Base-Backbone interact. energy: -0.774 local terms energy: -242.056707 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -786.539360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.611818 (E_RNA) where: Base-Base interactions energy: -539.369 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.585 local terms energy: -247.657621 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -67.459 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -752.834837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.834837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.765283 (E_RNA) where: Base-Base interactions energy: -534.494 where: short stacking energy: -224.518 Base-Backbone interact. energy: -1.070 local terms energy: -218.201363 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -63.504 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -631.184721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.184721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.815612 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -163.829 Base-Backbone interact. energy: 1.626 local terms energy: -205.346315 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -656.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.946292 (E_RNA) where: Base-Base interactions energy: -473.231 where: short stacking energy: -189.541 Base-Backbone interact. energy: 0.842 local terms energy: -185.556465 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -584.436934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749967 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -150.716 Base-Backbone interact. energy: 1.188 local terms energy: -216.887834 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -868.808144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.808144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.151474 (E_RNA) where: Base-Base interactions energy: -594.445 where: short stacking energy: -257.955 Base-Backbone interact. energy: -0.710 local terms energy: -274.997164 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -76.917 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -883.514403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.514403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520592 (E_RNA) where: Base-Base interactions energy: -609.728 where: short stacking energy: -247.093 Base-Backbone interact. energy: -0.653 local terms energy: -275.139420 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -841.897495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.897495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.997630 (E_RNA) where: Base-Base interactions energy: -566.110 where: short stacking energy: -245.972 Base-Backbone interact. energy: 2.652 local terms energy: -279.539743 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -70.149 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -791.275294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.275294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.257221 (E_RNA) where: Base-Base interactions energy: -550.346 where: short stacking energy: -230.547 Base-Backbone interact. energy: 2.109 local terms energy: -245.020164 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -74.774 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -802.859899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.859899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.778505 (E_RNA) where: Base-Base interactions energy: -572.255 where: short stacking energy: -227.321 Base-Backbone interact. energy: 0.541 local terms energy: -232.064527 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -66.344 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -798.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.996006 (E_RNA) where: Base-Base interactions energy: -556.499 where: short stacking energy: -217.230 Base-Backbone interact. energy: -0.353 local terms energy: -242.144471 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -733.336566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.336566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.062351 (E_RNA) where: Base-Base interactions energy: -503.615 where: short stacking energy: -204.322 Base-Backbone interact. energy: -0.142 local terms energy: -230.305211 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -626.021140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.021140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.475961 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -160.117 Base-Backbone interact. energy: -1.171 local terms energy: -197.780100 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 8.455 (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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -676.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.758728 (E_RNA) where: Base-Base interactions energy: -465.414 where: short stacking energy: -177.751 Base-Backbone interact. energy: -0.550 local terms energy: -214.794547 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -564.266825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504305 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -160.767 Base-Backbone interact. energy: -1.400 local terms energy: -183.397132 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -876.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.916684 (E_RNA) where: Base-Base interactions energy: -588.950 where: short stacking energy: -251.516 Base-Backbone interact. energy: -0.098 local terms energy: -288.868219 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -79.079 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -883.642880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.290234 (E_RNA) where: Base-Base interactions energy: -605.586 where: short stacking energy: -257.490 Base-Backbone interact. energy: -0.461 local terms energy: -278.243470 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -80.700 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -850.492548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.492548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.079640 (E_RNA) where: Base-Base interactions energy: -581.278 where: short stacking energy: -239.425 Base-Backbone interact. energy: -1.062 local terms energy: -268.739683 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -66.345 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -829.467652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.467652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.091125 (E_RNA) where: Base-Base interactions energy: -569.406 where: short stacking energy: -254.068 Base-Backbone interact. energy: 0.032 local terms energy: -261.717507 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -797.631701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.770133 (E_RNA) where: Base-Base interactions energy: -545.354 where: short stacking energy: -216.950 Base-Backbone interact. energy: -0.431 local terms energy: -252.985222 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -69.046 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -739.351694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.351694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259878 (E_RNA) where: Base-Base interactions energy: -517.394 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.505 local terms energy: -222.360417 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -50.608 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -758.312458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.312458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810056 (E_RNA) where: Base-Base interactions energy: -516.527 where: short stacking energy: -201.947 Base-Backbone interact. energy: -1.201 local terms energy: -241.965131 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -713.552367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.246442 (E_RNA) where: Base-Base interactions energy: -493.727 where: short stacking energy: -209.592 Base-Backbone interact. energy: -2.266 local terms energy: -218.253412 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -586.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877422 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.007 local terms energy: -173.554455 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 7.385 (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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -598.528139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171643 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.484 local terms energy: -195.790800 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -887.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.201081 (E_RNA) where: Base-Base interactions energy: -607.228 where: short stacking energy: -261.129 Base-Backbone interact. energy: -0.538 local terms energy: -281.435325 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -82.525 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -872.345027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.948712 (E_RNA) where: Base-Base interactions energy: -606.706 where: short stacking energy: -263.287 Base-Backbone interact. energy: 0.340 local terms energy: -266.582424 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -83.427 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -839.227318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.227318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.158918 (E_RNA) where: Base-Base interactions energy: -590.212 where: short stacking energy: -245.017 Base-Backbone interact. energy: -0.837 local terms energy: -250.109450 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -69.907 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -833.857200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.857200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.093507 (E_RNA) where: Base-Base interactions energy: -576.455 where: short stacking energy: -230.494 Base-Backbone interact. energy: 1.330 local terms energy: -259.968767 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -763.598496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.598496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.300585 (E_RNA) where: Base-Base interactions energy: -536.028 where: short stacking energy: -221.093 Base-Backbone interact. energy: -0.355 local terms energy: -227.917400 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -792.578303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.578303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.704335 (E_RNA) where: Base-Base interactions energy: -542.893 where: short stacking energy: -218.153 Base-Backbone interact. energy: 0.570 local terms energy: -251.381373 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -70.102 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -736.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.223839 (E_RNA) where: Base-Base interactions energy: -502.671 where: short stacking energy: -206.038 Base-Backbone interact. energy: -0.141 local terms energy: -237.412038 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 3.834 (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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -708.209899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.209899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.955401 (E_RNA) where: Base-Base interactions energy: -500.858 where: short stacking energy: -205.532 Base-Backbone interact. energy: -0.124 local terms energy: -208.973191 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 1.746 (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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -619.584574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.204975 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -155.460 Base-Backbone interact. energy: -1.022 local terms energy: -203.849003 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 5.620 (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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -596.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101999 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.677 local terms energy: -189.605768 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -36.479 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -895.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.118916 (E_RNA) where: Base-Base interactions energy: -623.470 where: short stacking energy: -252.661 Base-Backbone interact. energy: -0.669 local terms energy: -273.980119 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -78.206 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -895.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.531327 (E_RNA) where: Base-Base interactions energy: -621.001 where: short stacking energy: -271.813 Base-Backbone interact. energy: -1.259 local terms energy: -275.271358 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 1.847 (S_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: 119 Temperature: 1.000000 Total energy: -828.544853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.544853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.781384 (E_RNA) where: Base-Base interactions energy: -560.652 where: short stacking energy: -219.268 Base-Backbone interact. energy: -0.965 local terms energy: -269.164547 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -68.559 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -819.834776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.834776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.922330 (E_RNA) where: Base-Base interactions energy: -581.558 where: short stacking energy: -245.891 Base-Backbone interact. energy: 0.016 local terms energy: -240.380161 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 2.088 (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: 119 Temperature: 1.100000 Total energy: -782.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.900515 (E_RNA) where: Base-Base interactions energy: -537.496 where: short stacking energy: -211.657 Base-Backbone interact. energy: -0.710 local terms energy: -244.694143 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -57.051 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -797.881164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.881164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.940849 (E_RNA) where: Base-Base interactions energy: -554.495 where: short stacking energy: -216.959 Base-Backbone interact. energy: -0.616 local terms energy: -243.829963 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -67.039 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -740.524271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.524271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.131341 (E_RNA) where: Base-Base interactions energy: -489.559 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.805 local terms energy: -252.767277 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -739.605935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.605935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.542294 (E_RNA) where: Base-Base interactions energy: -517.546 where: short stacking energy: -207.551 Base-Backbone interact. energy: 3.099 local terms energy: -227.095397 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -58.275 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -599.302516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070261 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -164.490 Base-Backbone interact. energy: 0.473 local terms energy: -205.339514 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -44.215 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -598.548154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029232 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.725 local terms energy: -183.058722 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -29.942 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -906.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.156186 (E_RNA) where: Base-Base interactions energy: -617.217 where: short stacking energy: -254.208 Base-Backbone interact. energy: -0.693 local terms energy: -290.246187 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -76.115 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -872.409238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.409238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.811600 (E_RNA) where: Base-Base interactions energy: -602.631 where: short stacking energy: -259.902 Base-Backbone interact. energy: -1.016 local terms energy: -269.164700 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -78.853 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -845.255401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.255401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.345757 (E_RNA) where: Base-Base interactions energy: -589.513 where: short stacking energy: -253.045 Base-Backbone interact. energy: -0.553 local terms energy: -257.279451 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -67.691 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -784.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.290692 (E_RNA) where: Base-Base interactions energy: -544.252 where: short stacking energy: -214.621 Base-Backbone interact. energy: -0.860 local terms energy: -240.179196 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -804.670353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.670353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.220774 (E_RNA) where: Base-Base interactions energy: -555.012 where: short stacking energy: -240.725 Base-Backbone interact. energy: -0.659 local terms energy: -249.550328 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -69.592 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -735.371858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.371858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.893540 (E_RNA) where: Base-Base interactions energy: -514.638 where: short stacking energy: -215.349 Base-Backbone interact. energy: -1.128 local terms energy: -221.127475 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -54.421 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -776.610897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.559010 (E_RNA) where: Base-Base interactions energy: -528.768 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.883 local terms energy: -247.907903 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -68.107 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -716.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.739347 (E_RNA) where: Base-Base interactions energy: -514.393 where: short stacking energy: -206.930 Base-Backbone interact. energy: -1.259 local terms energy: -202.086734 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 1.610 (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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -599.841250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685549 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.031 local terms energy: -194.784161 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -571.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283907 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -154.988 Base-Backbone interact. energy: -1.872 local terms energy: -179.357769 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -903.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.672478 (E_RNA) where: Base-Base interactions energy: -621.832 where: short stacking energy: -260.514 Base-Backbone interact. energy: -0.857 local terms energy: -281.983608 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -78.900 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -884.527213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.527213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.108518 (E_RNA) where: Base-Base interactions energy: -606.696 where: short stacking energy: -258.812 Base-Backbone interact. energy: -0.979 local terms energy: -278.433924 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -835.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.753434 (E_RNA) where: Base-Base interactions energy: -567.122 where: short stacking energy: -246.403 Base-Backbone interact. energy: -0.036 local terms energy: -269.595876 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -71.116 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -821.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.844294 (E_RNA) where: Base-Base interactions energy: -576.034 where: short stacking energy: -219.138 Base-Backbone interact. energy: -0.492 local terms energy: -245.318409 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -62.936 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -756.718041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.718041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.624463 (E_RNA) where: Base-Base interactions energy: -531.745 where: short stacking energy: -216.255 Base-Backbone interact. energy: 3.672 local terms energy: -229.551327 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -56.240 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -796.757673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.757673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.670185 (E_RNA) where: Base-Base interactions energy: -552.241 where: short stacking energy: -218.235 Base-Backbone interact. energy: -0.820 local terms energy: -245.609615 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -732.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.025182 (E_RNA) where: Base-Base interactions energy: -506.979 where: short stacking energy: -205.131 Base-Backbone interact. energy: -0.673 local terms energy: -226.373462 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -56.335 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -690.252582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.252582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.892657 (E_RNA) where: Base-Base interactions energy: -488.482 where: short stacking energy: -192.125 Base-Backbone interact. energy: -0.810 local terms energy: -206.600455 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -569.768799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268935 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -153.579 Base-Backbone interact. energy: 1.770 local terms energy: -199.520651 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 12.500 (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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -575.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139161 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -148.238 Base-Backbone interact. energy: -1.031 local terms energy: -172.537692 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 4.824 (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: 122 Temperature: 0.900000 Total energy: -891.381146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.381146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.228412 (E_RNA) where: Base-Base interactions energy: -605.140 where: short stacking energy: -258.717 Base-Backbone interact. energy: -1.229 local terms energy: -285.859515 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -81.270 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -888.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.530931 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -248.582 Base-Backbone interact. energy: -0.023 local terms energy: -274.047787 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -79.582 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -831.827112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.827112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.249603 (E_RNA) where: Base-Base interactions energy: -581.813 where: short stacking energy: -246.564 Base-Backbone interact. energy: -0.809 local terms energy: -250.627616 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -68.192 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -823.170694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.170694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.684490 (E_RNA) where: Base-Base interactions energy: -566.229 where: short stacking energy: -245.516 Base-Backbone interact. energy: -0.593 local terms energy: -256.862756 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -71.453 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -798.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.511303 (E_RNA) where: Base-Base interactions energy: -553.127 where: short stacking energy: -235.732 Base-Backbone interact. energy: -0.779 local terms energy: -246.605458 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 1.887 (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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -763.399741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.399741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.352202 (E_RNA) where: Base-Base interactions energy: -522.851 where: short stacking energy: -216.741 Base-Backbone interact. energy: -1.320 local terms energy: -240.181088 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -59.831 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -755.926886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.926886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.825025 (E_RNA) where: Base-Base interactions energy: -531.421 where: short stacking energy: -225.448 Base-Backbone interact. energy: -0.221 local terms energy: -227.183124 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -63.919 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -676.622920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.775652 (E_RNA) where: Base-Base interactions energy: -476.105 where: short stacking energy: -184.162 Base-Backbone interact. energy: -0.570 local terms energy: -205.101197 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -624.633137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.633137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.225235 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -177.062 Base-Backbone interact. energy: -1.428 local terms energy: -186.641073 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 4.592 (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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -573.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010085 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.160 local terms energy: -187.481452 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -885.414177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.414177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.430898 (E_RNA) where: Base-Base interactions energy: -615.397 where: short stacking energy: -258.811 Base-Backbone interact. energy: -0.312 local terms energy: -271.721513 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -70.292 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -890.998712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.998712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.055178 (E_RNA) where: Base-Base interactions energy: -606.768 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.178 local terms energy: -286.109478 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -77.977 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -849.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.711750 (E_RNA) where: Base-Base interactions energy: -582.565 where: short stacking energy: -249.182 Base-Backbone interact. energy: -0.315 local terms energy: -267.831404 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -72.024 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -832.299395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.299395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.299005 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -235.387 Base-Backbone interact. energy: 0.429 local terms energy: -245.581784 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -72.791 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -823.718935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.718935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.774503 (E_RNA) where: Base-Base interactions energy: -566.614 where: short stacking energy: -237.316 Base-Backbone interact. energy: -1.091 local terms energy: -257.069265 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -71.361 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -756.188535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.188535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.929312 (E_RNA) where: Base-Base interactions energy: -528.679 where: short stacking energy: -216.322 Base-Backbone interact. energy: 0.875 local terms energy: -230.124801 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -730.740917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.740917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.031594 (E_RNA) where: Base-Base interactions energy: -507.649 where: short stacking energy: -191.962 Base-Backbone interact. energy: -0.104 local terms energy: -224.279115 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -52.677 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -698.394698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.394698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.901833 (E_RNA) where: Base-Base interactions energy: -496.999 where: short stacking energy: -213.284 Base-Backbone interact. energy: 4.020 local terms energy: -208.922752 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -50.223 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -589.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028592 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -165.918 Base-Backbone interact. energy: 0.819 local terms energy: -183.064703 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -586.806302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380962 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -168.641 Base-Backbone interact. energy: -1.337 local terms energy: -199.123436 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -888.467215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.467215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.107128 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -275.590 Base-Backbone interact. energy: -0.171 local terms energy: -282.126905 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -84.441 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -870.033307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.033307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.799759 (E_RNA) where: Base-Base interactions energy: -592.675 where: short stacking energy: -257.694 Base-Backbone interact. energy: -0.373 local terms energy: -278.751380 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 1.766 (S_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: 124 Temperature: 1.000000 Total energy: -836.683956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.683956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.892097 (E_RNA) where: Base-Base interactions energy: -571.828 where: short stacking energy: -237.094 Base-Backbone interact. energy: -1.272 local terms energy: -263.791661 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -799.288595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.511751 (E_RNA) where: Base-Base interactions energy: -553.162 where: short stacking energy: -229.370 Base-Backbone interact. energy: 2.376 local terms energy: -248.725627 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -796.506823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.506823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.762620 (E_RNA) where: Base-Base interactions energy: -554.955 where: short stacking energy: -218.133 Base-Backbone interact. energy: -0.361 local terms energy: -244.445700 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -761.758767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.783457 (E_RNA) where: Base-Base interactions energy: -533.157 where: short stacking energy: -212.406 Base-Backbone interact. energy: -0.677 local terms energy: -228.950013 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -59.843 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -757.776879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.776879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.073606 (E_RNA) where: Base-Base interactions energy: -545.818 where: short stacking energy: -213.236 Base-Backbone interact. energy: -0.669 local terms energy: -211.586132 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -698.868831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.868831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.296715 (E_RNA) where: Base-Base interactions energy: -484.739 where: short stacking energy: -181.838 Base-Backbone interact. energy: 0.483 local terms energy: -215.040507 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -598.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.162547 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -155.981 Base-Backbone interact. energy: 0.335 local terms energy: -183.074946 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 5.181 (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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -563.826664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287626 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -133.632 Base-Backbone interact. energy: -1.354 local terms energy: -180.760550 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -890.337479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.337479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.846008 (E_RNA) where: Base-Base interactions energy: -602.126 where: short stacking energy: -254.846 Base-Backbone interact. energy: -0.313 local terms energy: -289.406946 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -77.672 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -843.965876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.965876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.633970 (E_RNA) where: Base-Base interactions energy: -592.738 where: short stacking energy: -256.726 Base-Backbone interact. energy: -0.511 local terms energy: -252.385684 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -67.726 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -847.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.093394 (E_RNA) where: Base-Base interactions energy: -582.956 where: short stacking energy: -237.409 Base-Backbone interact. energy: -1.314 local terms energy: -264.823274 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -71.696 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -798.718577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.718577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.035488 (E_RNA) where: Base-Base interactions energy: -567.451 where: short stacking energy: -235.336 Base-Backbone interact. energy: -0.483 local terms energy: -232.100940 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -65.252 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -800.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.776021 (E_RNA) where: Base-Base interactions energy: -556.054 where: short stacking energy: -215.661 Base-Backbone interact. energy: -1.071 local terms energy: -244.651159 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -60.868 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -772.546020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.546020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.606239 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -219.455 Base-Backbone interact. energy: -0.424 local terms energy: -242.705225 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -64.146 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -746.480957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.375246 (E_RNA) where: Base-Base interactions energy: -534.000 where: short stacking energy: -223.345 Base-Backbone interact. energy: 0.446 local terms energy: -214.820696 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -730.004343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.004343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.720812 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -200.972 Base-Backbone interact. energy: 1.740 local terms energy: -231.818270 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -648.181125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.181125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.511611 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -175.055 Base-Backbone interact. energy: -1.758 local terms energy: -219.378038 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -593.116721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937295 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.803 local terms energy: -191.982280 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 4.821 (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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -899.809045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.742584 (E_RNA) where: Base-Base interactions energy: -610.415 where: short stacking energy: -248.400 Base-Backbone interact. energy: 0.156 local terms energy: -291.483894 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -79.303 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: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -862.796953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.796953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.258090 (E_RNA) where: Base-Base interactions energy: -603.489 where: short stacking energy: -259.142 Base-Backbone interact. energy: -0.094 local terms energy: -259.674693 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -856.766288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.766288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.813220 (E_RNA) where: Base-Base interactions energy: -596.343 where: short stacking energy: -243.529 Base-Backbone interact. energy: -0.373 local terms energy: -261.097888 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -67.546 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -815.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.153202 (E_RNA) where: Base-Base interactions energy: -553.955 where: short stacking energy: -233.135 Base-Backbone interact. energy: 0.266 local terms energy: -262.463827 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -788.243548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.243548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564859 (E_RNA) where: Base-Base interactions energy: -541.315 where: short stacking energy: -228.156 Base-Backbone interact. energy: -1.051 local terms energy: -247.198616 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -805.240216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.652391 (E_RNA) where: Base-Base interactions energy: -566.244 where: short stacking energy: -240.644 Base-Backbone interact. energy: -0.733 local terms energy: -238.675355 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -73.140 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -756.533153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.533153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.077137 (E_RNA) where: Base-Base interactions energy: -524.039 where: short stacking energy: -201.776 Base-Backbone interact. energy: -1.279 local terms energy: -232.758886 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -61.473 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -724.694496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.694496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.156079 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.657 local terms energy: -216.527881 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -602.036944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324537 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.143 local terms energy: -189.564081 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -611.665860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.665860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749013 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.902 local terms energy: -203.265615 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 11.083 (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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -884.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.554467 (E_RNA) where: Base-Base interactions energy: -609.218 where: short stacking energy: -250.118 Base-Backbone interact. energy: -0.479 local terms energy: -274.857555 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -72.654 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -869.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.999664 (E_RNA) where: Base-Base interactions energy: -583.107 where: short stacking energy: -253.018 Base-Backbone interact. energy: -0.621 local terms energy: -287.271185 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 1.491 (S_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: 127 Temperature: 1.000000 Total energy: -858.307306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.307306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.193347 (E_RNA) where: Base-Base interactions energy: -588.415 where: short stacking energy: -252.856 Base-Backbone interact. energy: -0.379 local terms energy: -270.972700 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -835.317005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.317005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.200663 (E_RNA) where: Base-Base interactions energy: -572.999 where: short stacking energy: -225.977 Base-Backbone interact. energy: 0.871 local terms energy: -264.071998 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -72.091 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -776.093672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.093672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.069337 (E_RNA) where: Base-Base interactions energy: -542.760 where: short stacking energy: -218.071 Base-Backbone interact. energy: -2.194 local terms energy: -232.114641 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -60.963 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -777.424964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.424964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.472304 (E_RNA) where: Base-Base interactions energy: -550.479 where: short stacking energy: -219.339 Base-Backbone interact. energy: 2.894 local terms energy: -230.886340 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -57.371 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -753.309296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.309296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.651792 (E_RNA) where: Base-Base interactions energy: -512.564 where: short stacking energy: -195.678 Base-Backbone interact. energy: -0.492 local terms energy: -241.596042 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -54.198 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -740.458980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.458980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.231001 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -205.580 Base-Backbone interact. energy: -0.821 local terms energy: -235.949044 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -606.292513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.304133 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.474 local terms energy: -203.681284 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -596.825377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548339 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.784 local terms energy: -171.616311 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -855.037092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.037092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.239071 (E_RNA) where: Base-Base interactions energy: -590.022 where: short stacking energy: -239.446 Base-Backbone interact. energy: -0.641 local terms energy: -266.576321 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -860.625979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.625979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.179242 (E_RNA) where: Base-Base interactions energy: -588.353 where: short stacking energy: -244.097 Base-Backbone interact. energy: -1.581 local terms energy: -271.244925 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -74.350 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -843.035159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.035159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.681593 (E_RNA) where: Base-Base interactions energy: -590.674 where: short stacking energy: -232.497 Base-Backbone interact. energy: -0.404 local terms energy: -254.443770 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -825.535576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.535576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.318515 (E_RNA) where: Base-Base interactions energy: -556.196 where: short stacking energy: -225.407 Base-Backbone interact. energy: 2.181 local terms energy: -273.303483 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 1.783 (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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -797.845915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.845915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.394552 (E_RNA) where: Base-Base interactions energy: -535.872 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.545 local terms energy: -262.977166 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -66.177 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -763.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.276976 (E_RNA) where: Base-Base interactions energy: -529.098 where: short stacking energy: -208.861 Base-Backbone interact. energy: 4.132 local terms energy: -239.311266 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -62.798 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -737.011114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.011114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.725707 (E_RNA) where: Base-Base interactions energy: -512.906 where: short stacking energy: -198.604 Base-Backbone interact. energy: -2.173 local terms energy: -223.646989 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -696.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.708968 (E_RNA) where: Base-Base interactions energy: -483.766 where: short stacking energy: -203.174 Base-Backbone interact. energy: 0.779 local terms energy: -214.722146 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -53.412 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -593.375760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895070 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -158.155 Base-Backbone interact. energy: -1.619 local terms energy: -186.157597 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -616.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.230822 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -161.771 Base-Backbone interact. energy: -1.170 local terms energy: -197.324510 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -863.954992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.954992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.344369 (E_RNA) where: Base-Base interactions energy: -596.201 where: short stacking energy: -240.516 Base-Backbone interact. energy: 1.827 local terms energy: -269.970347 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -70.636 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -875.441636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.441636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.390242 (E_RNA) where: Base-Base interactions energy: -614.636 where: short stacking energy: -256.475 Base-Backbone interact. energy: -0.205 local terms energy: -262.548397 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -73.510 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -856.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.935751 (E_RNA) where: Base-Base interactions energy: -585.497 where: short stacking energy: -244.971 Base-Backbone interact. energy: -0.247 local terms energy: -272.191589 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -825.065576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.065576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.260200 (E_RNA) where: Base-Base interactions energy: -569.336 where: short stacking energy: -231.272 Base-Backbone interact. energy: -0.102 local terms energy: -256.822698 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -70.485 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -797.981243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.981243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.793767 (E_RNA) where: Base-Base interactions energy: -554.429 where: short stacking energy: -223.982 Base-Backbone interact. energy: -1.177 local terms energy: -243.187810 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -64.300 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -791.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.146521 (E_RNA) where: Base-Base interactions energy: -545.946 where: short stacking energy: -220.418 Base-Backbone interact. energy: -0.024 local terms energy: -247.176131 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -63.555 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -756.093432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.093432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.977758 (E_RNA) where: Base-Base interactions energy: -535.795 where: short stacking energy: -204.477 Base-Backbone interact. energy: -1.607 local terms energy: -219.574967 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -56.251 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -711.235419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.235419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.331948 (E_RNA) where: Base-Base interactions energy: -494.550 where: short stacking energy: -194.568 Base-Backbone interact. energy: -1.375 local terms energy: -216.407847 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -45.762 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -603.874668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847021 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.621 local terms energy: -189.350766 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -618.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599763 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -167.531 Base-Backbone interact. energy: 2.685 local terms energy: -185.384659 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 3.751 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -868.965714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.965714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.318716 (E_RNA) where: Base-Base interactions energy: -596.254 where: short stacking energy: -240.320 Base-Backbone interact. energy: -0.649 local terms energy: -272.682516 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -878.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.941783 (E_RNA) where: Base-Base interactions energy: -602.037 where: short stacking energy: -258.105 Base-Backbone interact. energy: -1.027 local terms energy: -275.878497 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -78.654 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -831.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.558358 (E_RNA) where: Base-Base interactions energy: -573.364 where: short stacking energy: -237.607 Base-Backbone interact. energy: -0.260 local terms energy: -259.313127 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -835.405502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.405502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.664315 (E_RNA) where: Base-Base interactions energy: -577.718 where: short stacking energy: -245.908 Base-Backbone interact. energy: -0.991 local terms energy: -257.955006 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -68.798 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -818.875269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.123491 (E_RNA) where: Base-Base interactions energy: -561.834 where: short stacking energy: -228.053 Base-Backbone interact. energy: -1.565 local terms energy: -256.724204 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -773.127828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.273843 (E_RNA) where: Base-Base interactions energy: -524.623 where: short stacking energy: -214.330 Base-Backbone interact. energy: -0.353 local terms energy: -249.297282 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -61.879 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -735.736461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.736461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.491779 (E_RNA) where: Base-Base interactions energy: -516.944 where: short stacking energy: -199.703 Base-Backbone interact. energy: -0.683 local terms energy: -218.864495 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -731.105403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.105403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.481268 (E_RNA) where: Base-Base interactions energy: -525.204 where: short stacking energy: -198.023 Base-Backbone interact. energy: 1.336 local terms energy: -207.613991 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -625.248014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.248014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.007037 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.890 local terms energy: -198.988519 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -612.208798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.872215 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -161.154 Base-Backbone interact. energy: -1.033 local terms energy: -198.535806 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -852.992161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.992161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.074246 (E_RNA) where: Base-Base interactions energy: -598.673 where: short stacking energy: -259.240 Base-Backbone interact. energy: 0.001 local terms energy: -255.401898 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -865.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.379364 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -246.825 Base-Backbone interact. energy: -0.781 local terms energy: -273.006089 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -78.345 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -836.350368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.350368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.176022 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -235.299 Base-Backbone interact. energy: -0.804 local terms energy: -272.296464 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -70.002 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -821.127889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.286196 (E_RNA) where: Base-Base interactions energy: -571.117 where: short stacking energy: -241.669 Base-Backbone interact. energy: 2.258 local terms energy: -252.427417 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -813.767804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.767804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.020840 (E_RNA) where: Base-Base interactions energy: -579.380 where: short stacking energy: -245.259 Base-Backbone interact. energy: 5.285 local terms energy: -240.926156 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -784.200874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.200874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.613204 (E_RNA) where: Base-Base interactions energy: -535.718 where: short stacking energy: -209.414 Base-Backbone interact. energy: 0.621 local terms energy: -249.516006 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -62.813 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -730.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.496109 (E_RNA) where: Base-Base interactions energy: -509.531 where: short stacking energy: -192.633 Base-Backbone interact. energy: 1.333 local terms energy: -224.298564 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -52.429 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -700.278838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.278838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.513941 (E_RNA) where: Base-Base interactions energy: -483.332 where: short stacking energy: -189.576 Base-Backbone interact. energy: -0.288 local terms energy: -217.894243 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -55.168 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -646.662904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.662904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.265181 (E_RNA) where: Base-Base interactions energy: -452.651 where: short stacking energy: -181.998 Base-Backbone interact. energy: -0.421 local terms energy: -203.178500 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -592.807573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982329 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -171.276 Base-Backbone interact. energy: 1.643 local terms energy: -189.081541 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.404 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -883.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.162550 (E_RNA) where: Base-Base interactions energy: -622.371 where: short stacking energy: -258.921 Base-Backbone interact. energy: -0.205 local terms energy: -261.586750 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -73.056 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -848.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.063828 (E_RNA) where: Base-Base interactions energy: -589.597 where: short stacking energy: -241.477 Base-Backbone interact. energy: -0.265 local terms energy: -259.201821 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -65.287 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -863.357461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.357461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.939872 (E_RNA) where: Base-Base interactions energy: -586.875 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.352 local terms energy: -277.713239 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -76.914 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -802.399404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.207601 (E_RNA) where: Base-Base interactions energy: -550.074 where: short stacking energy: -222.108 Base-Backbone interact. energy: -1.465 local terms energy: -252.668663 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -70.446 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: 132 Temperature: 1.100000 Total energy: -805.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.927817 (E_RNA) where: Base-Base interactions energy: -549.034 where: short stacking energy: -245.633 Base-Backbone interact. energy: -0.490 local terms energy: -257.562433 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -70.929 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -786.249754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.249754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.065013 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -221.952 Base-Backbone interact. energy: 0.652 local terms energy: -240.067406 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -63.468 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -748.783811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.182913 (E_RNA) where: Base-Base interactions energy: -508.703 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.460 local terms energy: -240.020176 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -711.935749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.973144 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -189.962 Base-Backbone interact. energy: 0.574 local terms energy: -217.068110 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -632.472109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.472109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.476503 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -169.672 Base-Backbone interact. energy: 2.954 local terms energy: -209.481369 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -595.579525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.579525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547573 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -165.329 Base-Backbone interact. energy: 4.362 local terms energy: -192.788114 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 8.968 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -871.020986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.020986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.466220 (E_RNA) where: Base-Base interactions energy: -596.970 where: short stacking energy: -249.679 Base-Backbone interact. energy: -0.379 local terms energy: -275.116622 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -877.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.096526 (E_RNA) where: Base-Base interactions energy: -592.777 where: short stacking energy: -248.555 Base-Backbone interact. energy: -1.909 local terms energy: -283.410313 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -75.515 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -833.445560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.445560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.970291 (E_RNA) where: Base-Base interactions energy: -565.452 where: short stacking energy: -240.447 Base-Backbone interact. energy: -0.408 local terms energy: -268.109685 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -75.180 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: 133 Temperature: 1.050000 Total energy: -818.847024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.242720 (E_RNA) where: Base-Base interactions energy: -576.095 where: short stacking energy: -240.302 Base-Backbone interact. energy: -0.409 local terms energy: -242.738643 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -809.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.134707 (E_RNA) where: Base-Base interactions energy: -575.759 where: short stacking energy: -238.476 Base-Backbone interact. energy: -0.199 local terms energy: -236.793004 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -765.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.847357 (E_RNA) where: Base-Base interactions energy: -523.237 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.852 local terms energy: -242.758847 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -61.025 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -739.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.370070 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.747 local terms energy: -230.808040 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -704.159695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.279131 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -200.089 Base-Backbone interact. energy: -1.091 local terms energy: -214.305138 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -50.376 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -648.912807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.912807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.329723 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.388 local terms energy: -218.090446 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 9.417 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -580.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502517 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -147.849 Base-Backbone interact. energy: 3.621 local terms energy: -166.558684 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -871.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544478 (E_RNA) where: Base-Base interactions energy: -595.536 where: short stacking energy: -255.546 Base-Backbone interact. energy: -1.029 local terms energy: -276.979789 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -76.005 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -875.938412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.906853 (E_RNA) where: Base-Base interactions energy: -617.071 where: short stacking energy: -257.181 Base-Backbone interact. energy: -0.334 local terms energy: -259.502255 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -69.194 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -843.857743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.857743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.455131 (E_RNA) where: Base-Base interactions energy: -603.787 where: short stacking energy: -246.054 Base-Backbone interact. energy: -0.850 local terms energy: -240.818416 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: 1.597 (S_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: -809.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.944655 (E_RNA) where: Base-Base interactions energy: -543.371 where: short stacking energy: -222.570 Base-Backbone interact. energy: -1.023 local terms energy: -265.550737 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -66.179 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -798.831930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.831930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.094819 (E_RNA) where: Base-Base interactions energy: -545.934 where: short stacking energy: -216.420 Base-Backbone interact. energy: -3.514 local terms energy: -250.647244 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -788.444214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.444214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.426227 (E_RNA) where: Base-Base interactions energy: -570.590 where: short stacking energy: -239.504 Base-Backbone interact. energy: -0.482 local terms energy: -219.353392 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -63.401 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -749.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.812158 (E_RNA) where: Base-Base interactions energy: -515.306 where: short stacking energy: -187.580 Base-Backbone interact. energy: 0.092 local terms energy: -235.598597 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -52.791 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -714.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.132532 (E_RNA) where: Base-Base interactions energy: -504.440 where: short stacking energy: -204.909 Base-Backbone interact. energy: 1.968 local terms energy: -212.661028 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -57.751 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -664.931901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.931901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.647869 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.007 local terms energy: -201.659886 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -46.204 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -609.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640212 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.935 local terms energy: -191.568180 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -33.784 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -877.125880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.125880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.576905 (E_RNA) where: Base-Base interactions energy: -611.317 where: short stacking energy: -253.854 Base-Backbone interact. energy: -0.477 local terms energy: -266.782591 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -71.389 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -861.247913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.247913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.502564 (E_RNA) where: Base-Base interactions energy: -590.503 where: short stacking energy: -250.426 Base-Backbone interact. energy: -0.770 local terms energy: -270.230382 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -855.229499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.229499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.950372 (E_RNA) where: Base-Base interactions energy: -602.713 where: short stacking energy: -257.418 Base-Backbone interact. energy: -0.305 local terms energy: -252.932284 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -815.991095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.991095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.538459 (E_RNA) where: Base-Base interactions energy: -566.355 where: short stacking energy: -231.166 Base-Backbone interact. energy: 0.909 local terms energy: -252.092067 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -61.949 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -819.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.689399 (E_RNA) where: Base-Base interactions energy: -559.238 where: short stacking energy: -223.638 Base-Backbone interact. energy: -1.775 local terms energy: -259.676508 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -792.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.097177 (E_RNA) where: Base-Base interactions energy: -552.339 where: short stacking energy: -229.669 Base-Backbone interact. energy: -0.707 local terms energy: -242.066797 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -765.502009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.502009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.437338 (E_RNA) where: Base-Base interactions energy: -544.199 where: short stacking energy: -229.670 Base-Backbone interact. energy: -0.403 local terms energy: -221.835531 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -65.208 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -689.495350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.716013 (E_RNA) where: Base-Base interactions energy: -479.623 where: short stacking energy: -192.218 Base-Backbone interact. energy: -0.940 local terms energy: -212.152771 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -51.412 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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -714.833297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.833297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.594067 (E_RNA) where: Base-Base interactions energy: -486.573 where: short stacking energy: -201.425 Base-Backbone interact. energy: 1.103 local terms energy: -232.124340 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -593.696153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.696153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305153 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -154.986 Base-Backbone interact. energy: 0.358 local terms energy: -177.979730 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -888.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.845601 (E_RNA) where: Base-Base interactions energy: -609.429 where: short stacking energy: -254.208 Base-Backbone interact. energy: -0.907 local terms energy: -281.237060 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -870.800810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.800810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.008607 (E_RNA) where: Base-Base interactions energy: -604.478 where: short stacking energy: -256.181 Base-Backbone interact. energy: 0.126 local terms energy: -267.656809 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -75.555 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -829.560801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.560801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.228016 (E_RNA) where: Base-Base interactions energy: -579.263 where: short stacking energy: -231.235 Base-Backbone interact. energy: -1.250 local terms energy: -249.715089 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -68.338 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -829.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.572921 (E_RNA) where: Base-Base interactions energy: -578.128 where: short stacking energy: -245.351 Base-Backbone interact. energy: 0.313 local terms energy: -252.758748 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -75.041 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -792.437798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.437798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.579698 (E_RNA) where: Base-Base interactions energy: -550.272 where: short stacking energy: -236.288 Base-Backbone interact. energy: -0.432 local terms energy: -242.875697 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -69.598 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -798.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.614225 (E_RNA) where: Base-Base interactions energy: -558.780 where: short stacking energy: -227.035 Base-Backbone interact. energy: 0.903 local terms energy: -243.737536 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -706.136220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.737432 (E_RNA) where: Base-Base interactions energy: -501.998 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.329 local terms energy: -204.410886 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -700.338405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.338405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.869260 (E_RNA) where: Base-Base interactions energy: -489.479 where: short stacking energy: -198.291 Base-Backbone interact. energy: -0.617 local terms energy: -210.774001 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -708.386914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.386914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.524871 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -186.505 Base-Backbone interact. energy: 1.152 local terms energy: -227.493067 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -53.483 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -603.959822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310056 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -158.773 Base-Backbone interact. energy: 0.454 local terms energy: -186.298437 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -866.681741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.681741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.275110 (E_RNA) where: Base-Base interactions energy: -584.410 where: short stacking energy: -244.606 Base-Backbone interact. energy: -1.204 local terms energy: -282.778947 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -851.476866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.420369 (E_RNA) where: Base-Base interactions energy: -576.973 where: short stacking energy: -233.834 Base-Backbone interact. energy: -1.719 local terms energy: -273.728844 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -65.985 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -850.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.371152 (E_RNA) where: Base-Base interactions energy: -579.914 where: short stacking energy: -242.148 Base-Backbone interact. energy: 0.141 local terms energy: -271.598629 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -75.620 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: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -825.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.846289 (E_RNA) where: Base-Base interactions energy: -577.773 where: short stacking energy: -230.736 Base-Backbone interact. energy: -0.332 local terms energy: -248.741416 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -70.158 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -781.806979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.806979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.312539 (E_RNA) where: Base-Base interactions energy: -541.487 where: short stacking energy: -214.706 Base-Backbone interact. energy: -0.575 local terms energy: -240.250754 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -59.616 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -766.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.894764 (E_RNA) where: Base-Base interactions energy: -527.705 where: short stacking energy: -210.890 Base-Backbone interact. energy: 0.122 local terms energy: -239.311703 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -709.538174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.538174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864663 (E_RNA) where: Base-Base interactions energy: -502.863 where: short stacking energy: -195.536 Base-Backbone interact. energy: -0.043 local terms energy: -206.958932 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -696.745254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.745254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.066993 (E_RNA) where: Base-Base interactions energy: -481.746 where: short stacking energy: -179.387 Base-Backbone interact. energy: -1.453 local terms energy: -214.868071 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -52.509 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -697.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.697162 (E_RNA) where: Base-Base interactions energy: -481.972 where: short stacking energy: -181.857 Base-Backbone interact. energy: -1.414 local terms energy: -216.311205 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -600.398902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228505 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -158.528 Base-Backbone interact. energy: -1.435 local terms energy: -199.096976 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -841.425952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.425952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.930060 (E_RNA) where: Base-Base interactions energy: -579.241 where: short stacking energy: -227.091 Base-Backbone interact. energy: -1.188 local terms energy: -261.500930 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -60.033 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: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -850.728362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.728362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.449335 (E_RNA) where: Base-Base interactions energy: -593.606 where: short stacking energy: -237.663 Base-Backbone interact. energy: -0.590 local terms energy: -257.489245 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 0.721 (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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -849.341476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.341476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.752612 (E_RNA) where: Base-Base interactions energy: -588.057 where: short stacking energy: -251.939 Base-Backbone interact. energy: -0.188 local terms energy: -261.507381 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -844.054017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.054017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.627526 (E_RNA) where: Base-Base interactions energy: -595.156 where: short stacking energy: -245.714 Base-Backbone interact. energy: -0.375 local terms energy: -249.097140 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -775.735189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.735189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.838044 (E_RNA) where: Base-Base interactions energy: -550.718 where: short stacking energy: -230.574 Base-Backbone interact. energy: 1.156 local terms energy: -227.276306 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -56.437 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -772.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.859925 (E_RNA) where: Base-Base interactions energy: -539.893 where: short stacking energy: -216.788 Base-Backbone interact. energy: -1.289 local terms energy: -231.677887 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -65.579 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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -728.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.827837 (E_RNA) where: Base-Base interactions energy: -510.755 where: short stacking energy: -192.412 Base-Backbone interact. energy: -0.944 local terms energy: -218.128737 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -670.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.171860 (E_RNA) where: Base-Base interactions energy: -470.982 where: short stacking energy: -190.516 Base-Backbone interact. energy: -0.684 local terms energy: -200.505974 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -708.943890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.943890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.962334 (E_RNA) where: Base-Base interactions energy: -506.086 where: short stacking energy: -196.697 Base-Backbone interact. energy: 0.867 local terms energy: -206.742777 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 3.018 (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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -608.661662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957636 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -149.825 Base-Backbone interact. energy: -1.648 local terms energy: -196.218362 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 4.296 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -864.028438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.028438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.298616 (E_RNA) where: Base-Base interactions energy: -598.154 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.449 local terms energy: -265.695433 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -874.938602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.938602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.210007 (E_RNA) where: Base-Base interactions energy: -597.147 where: short stacking energy: -257.431 Base-Backbone interact. energy: -0.872 local terms energy: -278.191199 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -79.562 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -836.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.876200 (E_RNA) where: Base-Base interactions energy: -573.949 where: short stacking energy: -235.910 Base-Backbone interact. energy: -0.443 local terms energy: -263.612735 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -818.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.733733 (E_RNA) where: Base-Base interactions energy: -578.988 where: short stacking energy: -228.276 Base-Backbone interact. energy: -0.392 local terms energy: -240.353209 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -67.036 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -793.122329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.122329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.582802 (E_RNA) where: Base-Base interactions energy: -545.015 where: short stacking energy: -229.224 Base-Backbone interact. energy: -0.569 local terms energy: -247.999382 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -70.942 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -800.674886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.674886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.269023 (E_RNA) where: Base-Base interactions energy: -549.205 where: short stacking energy: -224.143 Base-Backbone interact. energy: 0.404 local terms energy: -252.598117 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -745.944390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.944390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.666257 (E_RNA) where: Base-Base interactions energy: -525.020 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.980 local terms energy: -222.666120 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -721.995055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.995055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.221098 (E_RNA) where: Base-Base interactions energy: -496.937 where: short stacking energy: -207.128 Base-Backbone interact. energy: -0.728 local terms energy: -225.555626 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -53.300 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -674.118055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.118055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.949148 (E_RNA) where: Base-Base interactions energy: -482.337 where: short stacking energy: -187.568 Base-Backbone interact. energy: -1.314 local terms energy: -191.298510 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -581.829773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082937 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -161.693 Base-Backbone interact. energy: 2.041 local terms energy: -187.574300 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -879.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.289232 (E_RNA) where: Base-Base interactions energy: -609.622 where: short stacking energy: -253.532 Base-Backbone interact. energy: 0.327 local terms energy: -270.994231 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -68.297 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -866.476348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.476348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.904359 (E_RNA) where: Base-Base interactions energy: -603.127 where: short stacking energy: -269.768 Base-Backbone interact. energy: -0.612 local terms energy: -265.166173 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -866.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.196686 (E_RNA) where: Base-Base interactions energy: -595.162 where: short stacking energy: -258.455 Base-Backbone interact. energy: -1.118 local terms energy: -271.917273 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -74.481 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -813.155715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.909336 (E_RNA) where: Base-Base interactions energy: -545.214 where: short stacking energy: -231.040 Base-Backbone interact. energy: -1.930 local terms energy: -267.765628 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -73.636 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -803.395178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.395178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.889138 (E_RNA) where: Base-Base interactions energy: -550.582 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.844 local terms energy: -252.462972 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -65.188 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -781.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.551946 (E_RNA) where: Base-Base interactions energy: -531.127 where: short stacking energy: -209.084 Base-Backbone interact. energy: -0.645 local terms energy: -250.780000 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -63.356 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -731.155633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.155633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.080402 (E_RNA) where: Base-Base interactions energy: -504.946 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.159 local terms energy: -226.974776 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.375 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -706.301850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.301850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.158715 (E_RNA) where: Base-Base interactions energy: -495.903 where: short stacking energy: -181.446 Base-Backbone interact. energy: 0.928 local terms energy: -212.183717 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -59.241 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -688.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.146763 (E_RNA) where: Base-Base interactions energy: -491.258 where: short stacking energy: -201.272 Base-Backbone interact. energy: -1.200 local terms energy: -197.689226 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -50.144 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: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -610.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.504978 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -161.684 Base-Backbone interact. energy: 6.647 local terms energy: -190.668626 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 4.125 (S_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: 141 Temperature: 0.900000 Total energy: -876.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.078902 (E_RNA) where: Base-Base interactions energy: -602.961 where: short stacking energy: -249.500 Base-Backbone interact. energy: -1.881 local terms energy: -272.236737 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -865.879230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.332312 (E_RNA) where: Base-Base interactions energy: -574.360 where: short stacking energy: -250.263 Base-Backbone interact. energy: -0.689 local terms energy: -291.284031 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -80.375 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -846.731832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.731832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.962848 (E_RNA) where: Base-Base interactions energy: -577.195 where: short stacking energy: -244.346 Base-Backbone interact. energy: 1.139 local terms energy: -270.906125 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -822.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.503248 (E_RNA) where: Base-Base interactions energy: -571.028 where: short stacking energy: -241.773 Base-Backbone interact. energy: -0.901 local terms energy: -250.919065 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -805.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.010064 (E_RNA) where: Base-Base interactions energy: -558.219 where: short stacking energy: -232.808 Base-Backbone interact. energy: -1.030 local terms energy: -247.760416 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -68.549 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -774.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.153966 (E_RNA) where: Base-Base interactions energy: -544.139 where: short stacking energy: -233.300 Base-Backbone interact. energy: -0.120 local terms energy: -231.349171 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -753.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.666145 (E_RNA) where: Base-Base interactions energy: -534.307 where: short stacking energy: -219.669 Base-Backbone interact. energy: -0.161 local terms energy: -219.198885 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -690.307754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.120345 (E_RNA) where: Base-Base interactions energy: -482.731 where: short stacking energy: -177.039 Base-Backbone interact. energy: -1.502 local terms energy: -206.887507 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -43.166 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -661.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.777578 (E_RNA) where: Base-Base interactions energy: -455.066 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.440 local terms energy: -210.271710 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -614.241461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916642 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -164.361 Base-Backbone interact. energy: 1.463 local terms energy: -192.953024 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -883.877861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.877861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.831105 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -265.421 Base-Backbone interact. energy: -0.485 local terms energy: -273.982634 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -77.467 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -866.884216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.884216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.405780 (E_RNA) where: Base-Base interactions energy: -618.864 where: short stacking energy: -257.448 Base-Backbone interact. energy: -0.540 local terms energy: -248.001916 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -857.226527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.226527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.086516 (E_RNA) where: Base-Base interactions energy: -589.685 where: short stacking energy: -244.358 Base-Backbone interact. energy: -0.380 local terms energy: -269.021125 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -74.593 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -826.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.539096 (E_RNA) where: Base-Base interactions energy: -555.808 where: short stacking energy: -223.261 Base-Backbone interact. energy: 0.099 local terms energy: -271.829769 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -65.696 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -799.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.657495 (E_RNA) where: Base-Base interactions energy: -551.306 where: short stacking energy: -229.998 Base-Backbone interact. energy: -1.134 local terms energy: -248.217205 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -69.010 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -791.987285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.987285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.615917 (E_RNA) where: Base-Base interactions energy: -560.321 where: short stacking energy: -233.233 Base-Backbone interact. energy: -0.319 local terms energy: -231.975373 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -61.965 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -754.146796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.146796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092612 (E_RNA) where: Base-Base interactions energy: -523.988 where: short stacking energy: -217.904 Base-Backbone interact. energy: 0.986 local terms energy: -232.090850 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -66.461 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -706.520554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.520554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.002002 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -201.168 Base-Backbone interact. energy: -0.978 local terms energy: -209.545690 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -675.934490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.934490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.198344 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -197.676 Base-Backbone interact. energy: -0.468 local terms energy: -191.142190 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -48.607 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -601.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052870 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -168.859 Base-Backbone interact. energy: 0.780 local terms energy: -177.131408 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -42.732 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -888.313196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.313196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.000650 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -262.030 Base-Backbone interact. energy: -0.775 local terms energy: -274.145666 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -83.614 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -871.533377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.533377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.562239 (E_RNA) where: Base-Base interactions energy: -587.546 where: short stacking energy: -269.997 Base-Backbone interact. energy: -0.117 local terms energy: -284.898840 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -78.956 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -844.305653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.305653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.100543 (E_RNA) where: Base-Base interactions energy: -589.823 where: short stacking energy: -226.410 Base-Backbone interact. energy: -0.383 local terms energy: -254.895524 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -68.348 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -809.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.122440 (E_RNA) where: Base-Base interactions energy: -567.372 where: short stacking energy: -229.436 Base-Backbone interact. energy: -0.468 local terms energy: -242.283030 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -799.370887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.370887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.741148 (E_RNA) where: Base-Base interactions energy: -553.363 where: short stacking energy: -225.894 Base-Backbone interact. energy: -0.400 local terms energy: -245.979025 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -765.317135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.317135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.330210 (E_RNA) where: Base-Base interactions energy: -545.716 where: short stacking energy: -221.434 Base-Backbone interact. energy: 0.301 local terms energy: -220.915387 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -59.097 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -789.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.014735 (E_RNA) where: Base-Base interactions energy: -540.918 where: short stacking energy: -211.063 Base-Backbone interact. energy: -0.787 local terms energy: -248.309775 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -712.569572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.212773 (E_RNA) where: Base-Base interactions energy: -505.155 where: short stacking energy: -206.720 Base-Backbone interact. energy: -0.884 local terms energy: -208.173556 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -53.273 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -691.853933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.853933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.867624 (E_RNA) where: Base-Base interactions energy: -471.509 where: short stacking energy: -188.508 Base-Backbone interact. energy: 2.412 local terms energy: -223.770672 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -47.872 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -579.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484951 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -156.672 Base-Backbone interact. energy: -1.515 local terms energy: -186.567166 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 9.284 (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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -893.327620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.497285 (E_RNA) where: Base-Base interactions energy: -606.819 where: short stacking energy: -265.954 Base-Backbone interact. energy: -0.076 local terms energy: -287.601695 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -87.416 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -872.996682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.996682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.830999 (E_RNA) where: Base-Base interactions energy: -606.430 where: short stacking energy: -265.537 Base-Backbone interact. energy: -0.265 local terms energy: -268.135679 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 1.834 (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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -841.585303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.585303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.166821 (E_RNA) where: Base-Base interactions energy: -573.024 where: short stacking energy: -229.886 Base-Backbone interact. energy: 0.568 local terms energy: -269.710805 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -71.725 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -816.633493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.633493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.801609 (E_RNA) where: Base-Base interactions energy: -560.114 where: short stacking energy: -227.846 Base-Backbone interact. energy: -0.135 local terms energy: -257.552471 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -63.343 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -820.166556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.166556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.233822 (E_RNA) where: Base-Base interactions energy: -571.526 where: short stacking energy: -223.248 Base-Backbone interact. energy: -1.192 local terms energy: -248.515782 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: 1.067 (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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -762.538738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.538738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.173679 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -218.946 Base-Backbone interact. energy: -1.235 local terms energy: -238.252669 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -65.168 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -748.100590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.100590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.912406 (E_RNA) where: Base-Base interactions energy: -518.889 where: short stacking energy: -194.863 Base-Backbone interact. energy: 1.193 local terms energy: -232.217079 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 1.812 (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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -698.638148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.638148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.226603 (E_RNA) where: Base-Base interactions energy: -500.317 where: short stacking energy: -185.788 Base-Backbone interact. energy: 0.021 local terms energy: -198.931187 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -640.766508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.766508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.266728 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -171.120 Base-Backbone interact. energy: -1.255 local terms energy: -214.902931 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 6.500 (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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -535.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949842 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -139.656 Base-Backbone interact. energy: 4.694 local terms energy: -167.226611 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 14.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -889.375926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.375926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.152272 (E_RNA) where: Base-Base interactions energy: -603.451 where: short stacking energy: -256.894 Base-Backbone interact. energy: -0.180 local terms energy: -286.520525 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -84.987 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -884.329982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.329982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.839763 (E_RNA) where: Base-Base interactions energy: -617.391 where: short stacking energy: -267.628 Base-Backbone interact. energy: 0.134 local terms energy: -268.582435 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -78.375 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -820.665301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.665301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.115714 (E_RNA) where: Base-Base interactions energy: -570.506 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.298 local terms energy: -250.312118 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -815.868685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.868685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.030200 (E_RNA) where: Base-Base interactions energy: -562.541 where: short stacking energy: -235.394 Base-Backbone interact. energy: -0.571 local terms energy: -253.918244 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -806.508680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.508680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.084689 (E_RNA) where: Base-Base interactions energy: -559.845 where: short stacking energy: -210.325 Base-Backbone interact. energy: -2.069 local terms energy: -245.171085 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -767.257669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.791046 (E_RNA) where: Base-Base interactions energy: -536.098 where: short stacking energy: -223.410 Base-Backbone interact. energy: 0.457 local terms energy: -232.149633 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -764.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.367424 (E_RNA) where: Base-Base interactions energy: -545.010 where: short stacking energy: -218.738 Base-Backbone interact. energy: 0.466 local terms energy: -220.822926 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -704.275516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.275516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.127605 (E_RNA) where: Base-Base interactions energy: -487.197 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.828 local terms energy: -217.103051 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -56.871 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -660.503118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.503118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.564342 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -186.354 Base-Backbone interact. energy: 6.095 local terms energy: -224.971298 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -549.068890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440254 (E_RNA) where: Base-Base interactions energy: -391.513 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.599 local terms energy: -169.328686 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -894.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.603824 (E_RNA) where: Base-Base interactions energy: -617.858 where: short stacking energy: -267.646 Base-Backbone interact. energy: -0.359 local terms energy: -278.386676 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: 1.847 (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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -876.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.139607 (E_RNA) where: Base-Base interactions energy: -598.852 where: short stacking energy: -253.792 Base-Backbone interact. energy: -1.025 local terms energy: -277.262448 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -75.672 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -818.330168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.330168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.944210 (E_RNA) where: Base-Base interactions energy: -563.956 where: short stacking energy: -222.920 Base-Backbone interact. energy: -1.307 local terms energy: -253.681163 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -58.322 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -821.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.170413 (E_RNA) where: Base-Base interactions energy: -555.373 where: short stacking energy: -239.163 Base-Backbone interact. energy: -0.944 local terms energy: -265.853340 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -802.215259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.324588 (E_RNA) where: Base-Base interactions energy: -540.478 where: short stacking energy: -224.989 Base-Backbone interact. energy: -0.904 local terms energy: -261.942824 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -69.104 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -770.016082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.016082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.929628 (E_RNA) where: Base-Base interactions energy: -526.013 where: short stacking energy: -208.710 Base-Backbone interact. energy: -1.908 local terms energy: -243.008103 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -64.026 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -775.303850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.303850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.600988 (E_RNA) where: Base-Base interactions energy: -536.135 where: short stacking energy: -218.766 Base-Backbone interact. energy: -0.529 local terms energy: -239.936939 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -60.449 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -689.391758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.391758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478514 (E_RNA) where: Base-Base interactions energy: -477.620 where: short stacking energy: -192.771 Base-Backbone interact. energy: -1.696 local terms energy: -211.163012 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -54.448 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -670.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.714712 (E_RNA) where: Base-Base interactions energy: -477.822 where: short stacking energy: -190.043 Base-Backbone interact. energy: 0.030 local terms energy: -198.922960 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -572.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869159 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -154.139 Base-Backbone interact. energy: 1.415 local terms energy: -181.343127 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -886.195551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.195551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.725911 (E_RNA) where: Base-Base interactions energy: -611.310 where: short stacking energy: -260.111 Base-Backbone interact. energy: -0.776 local terms energy: -274.969492 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -864.866848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.866848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.520856 (E_RNA) where: Base-Base interactions energy: -592.408 where: short stacking energy: -260.534 Base-Backbone interact. energy: -0.174 local terms energy: -273.939235 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -77.739 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -822.430674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.430674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.209797 (E_RNA) where: Base-Base interactions energy: -573.476 where: short stacking energy: -237.022 Base-Backbone interact. energy: -0.639 local terms energy: -249.093972 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -64.628 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -813.106924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.106924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.520120 (E_RNA) where: Base-Base interactions energy: -551.703 where: short stacking energy: -225.503 Base-Backbone interact. energy: 1.501 local terms energy: -263.317455 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -765.252951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.252951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.985744 (E_RNA) where: Base-Base interactions energy: -535.572 where: short stacking energy: -213.987 Base-Backbone interact. energy: -0.762 local terms energy: -229.652688 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -59.039 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -772.700822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.700822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.183848 (E_RNA) where: Base-Base interactions energy: -530.771 where: short stacking energy: -221.675 Base-Backbone interact. energy: -1.213 local terms energy: -241.200195 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -735.152289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.152289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.254242 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -198.172 Base-Backbone interact. energy: -2.257 local terms energy: -224.021258 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.391 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -698.158557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.158557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.843449 (E_RNA) where: Base-Base interactions energy: -499.841 where: short stacking energy: -207.765 Base-Backbone interact. energy: -1.940 local terms energy: -198.062649 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -661.365394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.365394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.713059 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.372 local terms energy: -220.171390 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -566.318935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020921 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.409 local terms energy: -183.463613 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -901.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.074722 (E_RNA) where: Base-Base interactions energy: -621.087 where: short stacking energy: -253.500 Base-Backbone interact. energy: -0.044 local terms energy: -280.943656 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -76.152 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -858.999831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.999831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.498421 (E_RNA) where: Base-Base interactions energy: -589.795 where: short stacking energy: -252.704 Base-Backbone interact. energy: -0.101 local terms energy: -270.602407 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -77.868 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -829.198221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.198221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.018011 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -238.151 Base-Backbone interact. energy: -0.679 local terms energy: -250.856484 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -71.147 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: 148 Temperature: 1.050000 Total energy: -806.663675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.663675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.091152 (E_RNA) where: Base-Base interactions energy: -549.325 where: short stacking energy: -216.813 Base-Backbone interact. energy: -1.709 local terms energy: -256.057165 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -66.891 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -784.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.549733 (E_RNA) where: Base-Base interactions energy: -541.508 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.738 local terms energy: -244.304044 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -76.669 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -763.155548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.155548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.035348 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -208.844 Base-Backbone interact. energy: 0.010 local terms energy: -237.160393 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -62.735 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -740.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.781203 (E_RNA) where: Base-Base interactions energy: -514.826 where: short stacking energy: -204.349 Base-Backbone interact. energy: -0.629 local terms energy: -226.981019 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -703.170218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.170218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.827450 (E_RNA) where: Base-Base interactions energy: -480.295 where: short stacking energy: -184.301 Base-Backbone interact. energy: -0.844 local terms energy: -222.688465 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -591.132271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488587 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -170.664 Base-Backbone interact. energy: -1.521 local terms energy: -172.660812 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -649.402306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.402306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.829837 (E_RNA) where: Base-Base interactions energy: -452.580 where: short stacking energy: -167.616 Base-Backbone interact. energy: -2.058 local terms energy: -201.191965 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.421 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -899.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.424967 (E_RNA) where: Base-Base interactions energy: -604.917 where: short stacking energy: -271.715 Base-Backbone interact. energy: -0.044 local terms energy: -296.464458 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -82.175 Dist. restrs. and SS energy: 1.639 (S_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: 149 Temperature: 0.950000 Total energy: -861.210783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.210783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.052700 (E_RNA) where: Base-Base interactions energy: -596.451 where: short stacking energy: -254.243 Base-Backbone interact. energy: -0.227 local terms energy: -265.374726 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -76.664 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -851.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.514121 (E_RNA) where: Base-Base interactions energy: -580.255 where: short stacking energy: -234.934 Base-Backbone interact. energy: -0.043 local terms energy: -272.215977 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -75.180 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -812.870399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.870399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.372378 (E_RNA) where: Base-Base interactions energy: -546.215 where: short stacking energy: -221.514 Base-Backbone interact. energy: -0.701 local terms energy: -267.456411 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -769.792308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.792308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.651196 (E_RNA) where: Base-Base interactions energy: -545.701 where: short stacking energy: -219.645 Base-Backbone interact. energy: -0.006 local terms energy: -224.944482 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -60.215 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: 149 Temperature: 1.150000 Total energy: -764.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.078684 (E_RNA) where: Base-Base interactions energy: -514.814 where: short stacking energy: -208.398 Base-Backbone interact. energy: -0.016 local terms energy: -250.248288 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -758.240451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.587490 (E_RNA) where: Base-Base interactions energy: -535.040 where: short stacking energy: -200.354 Base-Backbone interact. energy: -0.483 local terms energy: -223.064445 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -725.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.533363 (E_RNA) where: Base-Base interactions energy: -493.398 where: short stacking energy: -181.560 Base-Backbone interact. energy: -0.586 local terms energy: -231.550151 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -584.342512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080812 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -155.812 Base-Backbone interact. energy: -2.087 local terms energy: -163.244223 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -33.542 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -652.953689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.953689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.947501 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -184.684 Base-Backbone interact. energy: 0.107 local terms energy: -200.391673 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -897.419384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.419384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.963658 (E_RNA) where: Base-Base interactions energy: -600.651 where: short stacking energy: -267.496 Base-Backbone interact. energy: -0.203 local terms energy: -298.109518 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -82.307 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -875.396033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.396033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.981060 (E_RNA) where: Base-Base interactions energy: -597.414 where: short stacking energy: -262.280 Base-Backbone interact. energy: 1.282 local terms energy: -279.849722 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -81.571 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -846.854394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.854394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.188755 (E_RNA) where: Base-Base interactions energy: -594.221 where: short stacking energy: -231.247 Base-Backbone interact. energy: -0.235 local terms energy: -252.732332 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -824.608258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.608258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.273956 (E_RNA) where: Base-Base interactions energy: -592.744 where: short stacking energy: -245.566 Base-Backbone interact. energy: -0.163 local terms energy: -232.367516 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -796.596175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.596175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.474259 (E_RNA) where: Base-Base interactions energy: -544.742 where: short stacking energy: -217.872 Base-Backbone interact. energy: -2.740 local terms energy: -249.991909 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -68.197 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -756.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.694671 (E_RNA) where: Base-Base interactions energy: -519.219 where: short stacking energy: -209.946 Base-Backbone interact. energy: -1.053 local terms energy: -237.422084 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -63.830 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -773.773955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.773955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.428242 (E_RNA) where: Base-Base interactions energy: -530.597 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.525 local terms energy: -244.306669 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -53.013 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -725.987389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.987389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.286187 (E_RNA) where: Base-Base interactions energy: -503.681 where: short stacking energy: -187.811 Base-Backbone interact. energy: -0.827 local terms energy: -222.778404 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -53.162 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -645.113968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.113968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.452540 (E_RNA) where: Base-Base interactions energy: -462.527 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.313 local terms energy: -184.612639 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -37.200 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -563.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787287 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -156.959 Base-Backbone interact. energy: -1.193 local terms energy: -163.150090 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -902.447997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.447997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.382581 (E_RNA) where: Base-Base interactions energy: -630.069 where: short stacking energy: -267.099 Base-Backbone interact. energy: -0.312 local terms energy: -273.001880 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -82.536 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -861.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.481242 (E_RNA) where: Base-Base interactions energy: -601.831 where: short stacking energy: -243.075 Base-Backbone interact. energy: -0.451 local terms energy: -259.199273 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -68.978 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -827.097551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.097551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.462134 (E_RNA) where: Base-Base interactions energy: -570.407 where: short stacking energy: -242.167 Base-Backbone interact. energy: -0.046 local terms energy: -258.008973 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -830.418537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.418537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.010389 (E_RNA) where: Base-Base interactions energy: -571.694 where: short stacking energy: -233.811 Base-Backbone interact. energy: -0.111 local terms energy: -259.205430 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -787.970667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.970667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.225762 (E_RNA) where: Base-Base interactions energy: -536.975 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.062 local terms energy: -252.189094 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -71.339 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -790.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.702298 (E_RNA) where: Base-Base interactions energy: -566.618 where: short stacking energy: -214.769 Base-Backbone interact. energy: 3.492 local terms energy: -227.576699 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -705.444846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.444846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.241085 (E_RNA) where: Base-Base interactions energy: -475.750 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.551 local terms energy: -229.940851 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -708.234348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.234348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111420 (E_RNA) where: Base-Base interactions energy: -494.638 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.745 local terms energy: -213.728785 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -649.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.629760 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -179.269 Base-Backbone interact. energy: -1.084 local terms energy: -195.942868 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 3.113 (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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -611.416754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.416754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.574442 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -167.596 Base-Backbone interact. energy: 2.920 local terms energy: -177.923773 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 6.158 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -882.944310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.944310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.561475 (E_RNA) where: Base-Base interactions energy: -607.282 where: short stacking energy: -253.177 Base-Backbone interact. energy: -1.750 local terms energy: -274.529269 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -72.604 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -856.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.122898 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -252.815 Base-Backbone interact. energy: -0.293 local terms energy: -268.975395 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -71.499 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -847.076273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.076273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.659537 (E_RNA) where: Base-Base interactions energy: -588.736 where: short stacking energy: -246.450 Base-Backbone interact. energy: -0.511 local terms energy: -258.412864 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -819.993504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.993504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.720071 (E_RNA) where: Base-Base interactions energy: -564.286 where: short stacking energy: -233.021 Base-Backbone interact. energy: -0.556 local terms energy: -256.878008 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 1.727 (S_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: 152 Temperature: 1.100000 Total energy: -798.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.031960 (E_RNA) where: Base-Base interactions energy: -556.127 where: short stacking energy: -214.846 Base-Backbone interact. energy: -0.315 local terms energy: -242.589793 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -765.999642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.999642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.207012 (E_RNA) where: Base-Base interactions energy: -523.900 where: short stacking energy: -203.668 Base-Backbone interact. energy: -2.200 local terms energy: -242.106922 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -57.322 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -703.450275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.450275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.833579 (E_RNA) where: Base-Base interactions energy: -505.435 where: short stacking energy: -182.845 Base-Backbone interact. energy: -1.001 local terms energy: -197.397431 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -715.592532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.592532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.529453 (E_RNA) where: Base-Base interactions energy: -510.367 where: short stacking energy: -209.370 Base-Backbone interact. energy: -0.178 local terms energy: -205.983993 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -59.298 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -673.774877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.774877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.862927 (E_RNA) where: Base-Base interactions energy: -470.563 where: short stacking energy: -171.274 Base-Backbone interact. energy: 0.413 local terms energy: -204.712592 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -43.910 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -597.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823397 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -189.494 Base-Backbone interact. energy: 0.724 local terms energy: -186.844098 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -882.214987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.214987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.784718 (E_RNA) where: Base-Base interactions energy: -611.440 where: short stacking energy: -261.703 Base-Backbone interact. energy: -0.742 local terms energy: -270.603331 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -71.356 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -887.817352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.817352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.553562 (E_RNA) where: Base-Base interactions energy: -603.854 where: short stacking energy: -257.397 Base-Backbone interact. energy: -0.900 local terms energy: -283.798902 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -79.413 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -839.364139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.364139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.004284 (E_RNA) where: Base-Base interactions energy: -593.964 where: short stacking energy: -245.575 Base-Backbone interact. energy: -1.459 local terms energy: -244.581395 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -74.830 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -827.570300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.570300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.552364 (E_RNA) where: Base-Base interactions energy: -555.270 where: short stacking energy: -219.665 Base-Backbone interact. energy: -1.396 local terms energy: -271.885959 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -74.829 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -797.651009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.651009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.633280 (E_RNA) where: Base-Base interactions energy: -544.232 where: short stacking energy: -224.648 Base-Backbone interact. energy: 2.373 local terms energy: -256.775008 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -70.176 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -781.684077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.684077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.453438 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -228.317 Base-Backbone interact. energy: 2.886 local terms energy: -234.659481 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -710.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.346446 (E_RNA) where: Base-Base interactions energy: -487.427 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.656 local terms energy: -223.263508 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -57.882 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -685.548151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.548151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.432207 (E_RNA) where: Base-Base interactions energy: -485.828 where: short stacking energy: -194.809 Base-Backbone interact. energy: 0.800 local terms energy: -201.404396 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -673.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.489724 (E_RNA) where: Base-Base interactions energy: -458.381 where: short stacking energy: -174.040 Base-Backbone interact. energy: -2.095 local terms energy: -217.013653 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -589.794190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805249 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -162.955 Base-Backbone interact. energy: -1.477 local terms energy: -173.786394 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -902.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.336931 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -265.376 Base-Backbone interact. energy: -1.148 local terms energy: -293.896993 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -86.545 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -884.864050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.864050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.207017 (E_RNA) where: Base-Base interactions energy: -618.226 where: short stacking energy: -244.341 Base-Backbone interact. energy: -0.416 local terms energy: -267.565166 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -77.710 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -829.108892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.108892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.726541 (E_RNA) where: Base-Base interactions energy: -585.902 where: short stacking energy: -225.161 Base-Backbone interact. energy: 0.091 local terms energy: -243.915091 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -60.856 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -810.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.995292 (E_RNA) where: Base-Base interactions energy: -566.987 where: short stacking energy: -228.003 Base-Backbone interact. energy: -1.120 local terms energy: -242.888702 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -65.761 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -795.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.527311 (E_RNA) where: Base-Base interactions energy: -559.166 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.100 local terms energy: -237.261922 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -65.386 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -770.827056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.827056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.516683 (E_RNA) where: Base-Base interactions energy: -538.234 where: short stacking energy: -213.578 Base-Backbone interact. energy: -0.676 local terms energy: -232.606628 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -715.991355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.991355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614043 (E_RNA) where: Base-Base interactions energy: -498.526 where: short stacking energy: -199.979 Base-Backbone interact. energy: -1.147 local terms energy: -216.940944 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -674.570716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.570716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.516323 (E_RNA) where: Base-Base interactions energy: -483.625 where: short stacking energy: -183.805 Base-Backbone interact. energy: -0.994 local terms energy: -190.897505 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -671.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.139302 (E_RNA) where: Base-Base interactions energy: -468.758 where: short stacking energy: -180.407 Base-Backbone interact. energy: 0.360 local terms energy: -205.741243 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -601.271722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109489 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -159.775 Base-Backbone interact. energy: 4.058 local terms energy: -171.363408 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 3.838 (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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -903.473577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.473577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.728050 (E_RNA) where: Base-Base interactions energy: -618.245 where: short stacking energy: -255.818 Base-Backbone interact. energy: -0.841 local terms energy: -284.642229 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -874.245785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.245785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602555 (E_RNA) where: Base-Base interactions energy: -615.644 where: short stacking energy: -252.104 Base-Backbone interact. energy: 2.676 local terms energy: -261.635017 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -73.704 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -835.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.717202 (E_RNA) where: Base-Base interactions energy: -576.247 where: short stacking energy: -246.585 Base-Backbone interact. energy: -1.674 local terms energy: -258.143500 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -830.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.405023 (E_RNA) where: Base-Base interactions energy: -565.215 where: short stacking energy: -239.120 Base-Backbone interact. energy: -0.476 local terms energy: -265.713782 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -79.037 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -801.161370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.161370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.230928 (E_RNA) where: Base-Base interactions energy: -544.161 where: short stacking energy: -240.658 Base-Backbone interact. energy: -0.825 local terms energy: -258.245118 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -72.089 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -778.571279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.571279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.895764 (E_RNA) where: Base-Base interactions energy: -536.119 where: short stacking energy: -219.091 Base-Backbone interact. energy: -0.453 local terms energy: -242.323255 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -698.869147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.869147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.787705 (E_RNA) where: Base-Base interactions energy: -499.277 where: short stacking energy: -205.788 Base-Backbone interact. energy: -0.076 local terms energy: -201.434648 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -42.536 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -709.986902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.986902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.163266 (E_RNA) where: Base-Base interactions energy: -497.182 where: short stacking energy: -197.019 Base-Backbone interact. energy: 0.967 local terms energy: -214.948754 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -57.442 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -651.811241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.811241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.660202 (E_RNA) where: Base-Base interactions energy: -450.453 where: short stacking energy: -176.320 Base-Backbone interact. energy: 0.580 local terms energy: -208.786817 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -44.964 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -580.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524147 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -152.482 Base-Backbone interact. energy: 0.038 local terms energy: -180.138597 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 9.900 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -874.572194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.421733 (E_RNA) where: Base-Base interactions energy: -611.177 where: short stacking energy: -247.065 Base-Backbone interact. energy: 0.323 local terms energy: -264.567690 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -71.156 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -872.911436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.911436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.416906 (E_RNA) where: Base-Base interactions energy: -601.886 where: short stacking energy: -256.077 Base-Backbone interact. energy: -0.641 local terms energy: -271.890203 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -81.608 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -849.617698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.607586 (E_RNA) where: Base-Base interactions energy: -585.817 where: short stacking energy: -238.354 Base-Backbone interact. energy: -0.591 local terms energy: -264.199596 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -73.912 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -804.374407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.374407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.645079 (E_RNA) where: Base-Base interactions energy: -571.011 where: short stacking energy: -229.984 Base-Backbone interact. energy: -0.749 local terms energy: -233.884516 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -63.014 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -832.350012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.350012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.892487 (E_RNA) where: Base-Base interactions energy: -576.629 where: short stacking energy: -225.744 Base-Backbone interact. energy: -0.645 local terms energy: -255.619031 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -749.851094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.851094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.910169 (E_RNA) where: Base-Base interactions energy: -526.919 where: short stacking energy: -219.970 Base-Backbone interact. energy: -0.320 local terms energy: -223.671891 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -63.233 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -723.694628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.694628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.165294 (E_RNA) where: Base-Base interactions energy: -500.231 where: short stacking energy: -201.773 Base-Backbone interact. energy: -1.037 local terms energy: -223.897003 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -51.225 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -690.498908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.498908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.625846 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -176.913 Base-Backbone interact. energy: -1.779 local terms energy: -215.502105 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 5.127 (S_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: 156 Temperature: 1.300000 Total energy: -651.012539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.012539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.146468 (E_RNA) where: Base-Base interactions energy: -464.601 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.172 local terms energy: -187.373196 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -52.378 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -579.011418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914205 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -151.112 Base-Backbone interact. energy: 2.296 local terms energy: -188.752521 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -888.067866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.067866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.471514 (E_RNA) where: Base-Base interactions energy: -606.131 where: short stacking energy: -250.379 Base-Backbone interact. energy: -0.155 local terms energy: -282.185797 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -877.939290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.939290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.329134 (E_RNA) where: Base-Base interactions energy: -592.494 where: short stacking energy: -261.104 Base-Backbone interact. energy: 1.882 local terms energy: -287.717162 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -836.610424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.610424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.073097 (E_RNA) where: Base-Base interactions energy: -576.324 where: short stacking energy: -227.062 Base-Backbone interact. energy: -0.241 local terms energy: -261.508814 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -820.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.997079 (E_RNA) where: Base-Base interactions energy: -562.437 where: short stacking energy: -239.816 Base-Backbone interact. energy: -0.253 local terms energy: -258.307157 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -66.842 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -811.564159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.564159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.101805 (E_RNA) where: Base-Base interactions energy: -557.923 where: short stacking energy: -225.760 Base-Backbone interact. energy: -0.967 local terms energy: -253.212614 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -727.891346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.891346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.633530 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -205.586 Base-Backbone interact. energy: -0.628 local terms energy: -219.652072 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -48.752 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -748.627379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.627379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.585677 (E_RNA) where: Base-Base interactions energy: -521.227 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.473 local terms energy: -227.885341 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -697.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.976926 (E_RNA) where: Base-Base interactions energy: -508.398 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.406 local terms energy: -189.172867 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -672.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.726592 (E_RNA) where: Base-Base interactions energy: -469.959 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.954 local terms energy: -202.813876 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -48.778 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -569.770877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024466 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -148.794 Base-Backbone interact. energy: -1.013 local terms energy: -187.353564 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -887.613116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.613116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.122287 (E_RNA) where: Base-Base interactions energy: -600.495 where: short stacking energy: -256.517 Base-Backbone interact. energy: 0.085 local terms energy: -287.713032 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -85.031 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -883.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.750215 (E_RNA) where: Base-Base interactions energy: -613.135 where: short stacking energy: -234.722 Base-Backbone interact. energy: -0.186 local terms energy: -271.428908 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -78.626 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -829.435952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.435952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.931023 (E_RNA) where: Base-Base interactions energy: -575.556 where: short stacking energy: -239.362 Base-Backbone interact. energy: -1.401 local terms energy: -253.973730 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -68.622 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -823.473543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.473543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.639859 (E_RNA) where: Base-Base interactions energy: -569.081 where: short stacking energy: -242.125 Base-Backbone interact. energy: 2.754 local terms energy: -258.312481 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -70.469 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: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -765.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.723828 (E_RNA) where: Base-Base interactions energy: -524.317 where: short stacking energy: -212.883 Base-Backbone interact. energy: -1.903 local terms energy: -240.504210 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -61.837 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -765.803074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.803074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.520999 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -214.479 Base-Backbone interact. energy: 1.165 local terms energy: -227.870895 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -740.407796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.407796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.235296 (E_RNA) where: Base-Base interactions energy: -514.504 where: short stacking energy: -203.003 Base-Backbone interact. energy: -1.763 local terms energy: -224.968799 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -61.847 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -701.803480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.259624 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -203.607 Base-Backbone interact. energy: -0.927 local terms energy: -207.357218 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -673.378584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.378584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851406 (E_RNA) where: Base-Base interactions energy: -469.172 where: short stacking energy: -181.884 Base-Backbone interact. energy: 0.370 local terms energy: -207.049145 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -45.146 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -584.372370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614548 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.572 local terms energy: -175.877976 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -904.944646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.944646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.610714 (E_RNA) where: Base-Base interactions energy: -617.886 where: short stacking energy: -261.714 Base-Backbone interact. energy: -1.130 local terms energy: -286.594584 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -77.250 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -873.646717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.646717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.445673 (E_RNA) where: Base-Base interactions energy: -596.971 where: short stacking energy: -252.979 Base-Backbone interact. energy: -2.241 local terms energy: -276.233877 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -82.731 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -842.386726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.386726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.927452 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.840 local terms energy: -253.895615 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -829.229731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.100532 (E_RNA) where: Base-Base interactions energy: -559.274 where: short stacking energy: -242.509 Base-Backbone interact. energy: -1.265 local terms energy: -269.561322 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -77.600 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -759.136391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.136391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.328051 (E_RNA) where: Base-Base interactions energy: -522.205 where: short stacking energy: -210.966 Base-Backbone interact. energy: -0.535 local terms energy: -238.588237 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -62.591 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -791.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.131509 (E_RNA) where: Base-Base interactions energy: -544.088 where: short stacking energy: -228.192 Base-Backbone interact. energy: -1.722 local terms energy: -246.321594 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -64.265 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -741.365853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.365853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.094169 (E_RNA) where: Base-Base interactions energy: -511.646 where: short stacking energy: -216.021 Base-Backbone interact. energy: -0.510 local terms energy: -229.938417 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -62.092 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -710.677995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.677995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.751615 (E_RNA) where: Base-Base interactions energy: -484.362 where: short stacking energy: -189.476 Base-Backbone interact. energy: -1.415 local terms energy: -225.974775 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -645.231638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.231638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.356629 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.437 local terms energy: -205.346653 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -578.952234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943389 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -153.027 Base-Backbone interact. energy: 1.532 local terms energy: -191.350540 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -900.240040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.240040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.600203 (E_RNA) where: Base-Base interactions energy: -625.006 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.466 local terms energy: -275.127913 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -866.855667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.855667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.136983 (E_RNA) where: Base-Base interactions energy: -598.480 where: short stacking energy: -243.549 Base-Backbone interact. energy: -1.083 local terms energy: -267.574312 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -844.788104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.788104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.698210 (E_RNA) where: Base-Base interactions energy: -577.817 where: short stacking energy: -245.787 Base-Backbone interact. energy: -0.536 local terms energy: -268.345402 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -71.792 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -802.768154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.768154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.452374 (E_RNA) where: Base-Base interactions energy: -545.246 where: short stacking energy: -236.416 Base-Backbone interact. energy: -0.907 local terms energy: -257.298601 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -71.436 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -769.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252048 (E_RNA) where: Base-Base interactions energy: -537.215 where: short stacking energy: -217.323 Base-Backbone interact. energy: -1.138 local terms energy: -233.898898 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 2.824 (S_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: 160 Temperature: 1.150000 Total energy: -759.697320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.697320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.643170 (E_RNA) where: Base-Base interactions energy: -529.503 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.400 local terms energy: -230.740130 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -62.429 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -754.505926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.505926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.228224 (E_RNA) where: Base-Base interactions energy: -525.607 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.372 local terms energy: -229.248876 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -60.222 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -740.966420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.966420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.611165 (E_RNA) where: Base-Base interactions energy: -543.005 where: short stacking energy: -208.780 Base-Backbone interact. energy: 0.331 local terms energy: -198.937705 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -597.882754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842182 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -169.252 Base-Backbone interact. energy: 0.877 local terms energy: -175.952562 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -34.928 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -674.286846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.286846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.789807 (E_RNA) where: Base-Base interactions energy: -474.575 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.491 local terms energy: -200.723945 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -55.626 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -891.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.204394 (E_RNA) where: Base-Base interactions energy: -617.735 where: short stacking energy: -266.240 Base-Backbone interact. energy: -0.128 local terms energy: -273.341488 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -852.075403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.075403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.321951 (E_RNA) where: Base-Base interactions energy: -586.705 where: short stacking energy: -240.993 Base-Backbone interact. energy: 0.907 local terms energy: -266.524388 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -853.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.156561 (E_RNA) where: Base-Base interactions energy: -587.485 where: short stacking energy: -252.653 Base-Backbone interact. energy: -0.223 local terms energy: -266.448183 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -847.831774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.831774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.235361 (E_RNA) where: Base-Base interactions energy: -577.744 where: short stacking energy: -230.723 Base-Backbone interact. energy: 0.254 local terms energy: -270.745551 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -776.043816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.043816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.476244 (E_RNA) where: Base-Base interactions energy: -553.031 where: short stacking energy: -221.457 Base-Backbone interact. energy: 1.263 local terms energy: -224.707600 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -777.398664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.398664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.337166 (E_RNA) where: Base-Base interactions energy: -548.342 where: short stacking energy: -231.464 Base-Backbone interact. energy: -1.419 local terms energy: -229.576664 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -724.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.733449 (E_RNA) where: Base-Base interactions energy: -501.464 where: short stacking energy: -204.635 Base-Backbone interact. energy: -0.050 local terms energy: -225.219430 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -60.349 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -740.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.978801 (E_RNA) where: Base-Base interactions energy: -522.439 where: short stacking energy: -211.350 Base-Backbone interact. energy: -0.272 local terms energy: -218.267955 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -62.389 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -571.446405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430476 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -153.917 Base-Backbone interact. energy: 4.051 local terms energy: -157.021713 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -646.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825813 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.548 local terms energy: -201.978315 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 1.879 (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: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -883.710549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.710549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.104233 (E_RNA) where: Base-Base interactions energy: -615.667 where: short stacking energy: -257.373 Base-Backbone interact. energy: -0.618 local terms energy: -267.819895 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -71.179 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -864.035276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.597168 (E_RNA) where: Base-Base interactions energy: -587.778 where: short stacking energy: -250.816 Base-Backbone interact. energy: -0.950 local terms energy: -276.868788 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -853.400685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.400685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.512953 (E_RNA) where: Base-Base interactions energy: -573.708 where: short stacking energy: -234.415 Base-Backbone interact. energy: -0.531 local terms energy: -280.274108 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -72.717 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -835.390885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.390885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.943188 (E_RNA) where: Base-Base interactions energy: -575.308 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.941 local terms energy: -260.693530 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -66.830 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -808.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.080259 (E_RNA) where: Base-Base interactions energy: -578.065 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.166 local terms energy: -230.849233 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -793.196327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.196327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.309969 (E_RNA) where: Base-Base interactions energy: -549.569 where: short stacking energy: -221.941 Base-Backbone interact. energy: -0.192 local terms energy: -245.549442 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -740.604263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.604263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.684024 (E_RNA) where: Base-Base interactions energy: -517.655 where: short stacking energy: -205.350 Base-Backbone interact. energy: 0.716 local terms energy: -224.745006 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -55.695 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -729.337736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.337736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.500023 (E_RNA) where: Base-Base interactions energy: -517.482 where: short stacking energy: -209.367 Base-Backbone interact. energy: 1.340 local terms energy: -214.358211 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 1.162 (S_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: 162 Temperature: 1.300000 Total energy: -693.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516647 (E_RNA) where: Base-Base interactions energy: -489.982 where: short stacking energy: -184.361 Base-Backbone interact. energy: -0.321 local terms energy: -204.213081 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -580.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059682 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -156.970 Base-Backbone interact. energy: 0.433 local terms energy: -170.047893 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -893.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.993741 (E_RNA) where: Base-Base interactions energy: -613.717 where: short stacking energy: -258.039 Base-Backbone interact. energy: -1.120 local terms energy: -279.156626 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -880.702569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.702569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.479810 (E_RNA) where: Base-Base interactions energy: -612.045 where: short stacking energy: -267.173 Base-Backbone interact. energy: -0.058 local terms energy: -270.376955 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: 1.777 (S_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: 163 Temperature: 1.000000 Total energy: -833.939181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.939181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.738015 (E_RNA) where: Base-Base interactions energy: -577.508 where: short stacking energy: -238.881 Base-Backbone interact. energy: -0.365 local terms energy: -256.864236 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -64.391 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -833.478334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.324935 (E_RNA) where: Base-Base interactions energy: -569.246 where: short stacking energy: -220.924 Base-Backbone interact. energy: -0.637 local terms energy: -264.441959 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -67.027 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -808.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.942885 (E_RNA) where: Base-Base interactions energy: -568.570 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.667 local terms energy: -239.706036 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -757.647463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.647463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.837000 (E_RNA) where: Base-Base interactions energy: -533.920 where: short stacking energy: -218.221 Base-Backbone interact. energy: -0.535 local terms energy: -224.382441 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -57.757 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -763.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.666762 (E_RNA) where: Base-Base interactions energy: -530.081 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.146 local terms energy: -234.439026 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -66.496 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -747.121750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.121750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.083045 (E_RNA) where: Base-Base interactions energy: -508.534 where: short stacking energy: -188.087 Base-Backbone interact. energy: -1.115 local terms energy: -238.433778 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -56.698 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -663.408803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.408803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.031528 (E_RNA) where: Base-Base interactions energy: -476.558 where: short stacking energy: -173.703 Base-Backbone interact. energy: 4.628 local terms energy: -193.100965 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -573.480624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315498 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.428 local terms energy: -180.119987 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -27.486 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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -903.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.147444 (E_RNA) where: Base-Base interactions energy: -613.727 where: short stacking energy: -264.417 Base-Backbone interact. energy: -1.636 local terms energy: -288.784499 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -873.544743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.544743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.399590 (E_RNA) where: Base-Base interactions energy: -596.389 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.633 local terms energy: -278.377193 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -835.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.982853 (E_RNA) where: Base-Base interactions energy: -569.042 where: short stacking energy: -246.603 Base-Backbone interact. energy: 1.893 local terms energy: -269.944634 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -819.578296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.578296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.349223 (E_RNA) where: Base-Base interactions energy: -561.518 where: short stacking energy: -215.319 Base-Backbone interact. energy: -1.206 local terms energy: -257.625058 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -65.430 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -791.128668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.128668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291505 (E_RNA) where: Base-Base interactions energy: -540.667 where: short stacking energy: -229.839 Base-Backbone interact. energy: -1.117 local terms energy: -250.506623 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -72.124 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -732.557891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.557891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.682299 (E_RNA) where: Base-Base interactions energy: -497.254 where: short stacking energy: -205.728 Base-Backbone interact. energy: 0.742 local terms energy: -237.170702 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -56.634 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -758.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.553420 (E_RNA) where: Base-Base interactions energy: -516.566 where: short stacking energy: -209.057 Base-Backbone interact. energy: -0.504 local terms energy: -242.689132 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -741.712916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.712916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.199055 (E_RNA) where: Base-Base interactions energy: -516.396 where: short stacking energy: -206.793 Base-Backbone interact. energy: -1.278 local terms energy: -224.524318 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -650.765353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.765353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.347492 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -185.765 Base-Backbone interact. energy: 0.068 local terms energy: -214.291211 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -544.938987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041188 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -131.255 Base-Backbone interact. energy: 0.359 local terms energy: -181.963888 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -902.397019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.397019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.733280 (E_RNA) where: Base-Base interactions energy: -606.848 where: short stacking energy: -243.741 Base-Backbone interact. energy: -0.455 local terms energy: -295.429510 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -867.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.085832 (E_RNA) where: Base-Base interactions energy: -579.368 where: short stacking energy: -237.334 Base-Backbone interact. energy: -0.439 local terms energy: -288.279075 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -837.865982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.865982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.509255 (E_RNA) where: Base-Base interactions energy: -580.254 where: short stacking energy: -244.453 Base-Backbone interact. energy: -1.613 local terms energy: -256.642717 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -73.340 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -813.130354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.130354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.526819 (E_RNA) where: Base-Base interactions energy: -556.794 where: short stacking energy: -233.236 Base-Backbone interact. energy: -0.933 local terms energy: -255.798962 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -807.437214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.437214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.146165 (E_RNA) where: Base-Base interactions energy: -556.933 where: short stacking energy: -228.081 Base-Backbone interact. energy: -2.251 local terms energy: -248.961855 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -61.662 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -774.369867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.369867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.294128 (E_RNA) where: Base-Base interactions energy: -529.726 where: short stacking energy: -214.222 Base-Backbone interact. energy: -0.307 local terms energy: -245.261380 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -69.323 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -727.723705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.723705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.385049 (E_RNA) where: Base-Base interactions energy: -505.605 where: short stacking energy: -198.727 Base-Backbone interact. energy: 0.492 local terms energy: -223.272217 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -59.220 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -732.116022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.116022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.654755 (E_RNA) where: Base-Base interactions energy: -506.755 where: short stacking energy: -189.573 Base-Backbone interact. energy: -1.693 local terms energy: -225.206720 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -45.589 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -661.588129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.588129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.639524 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -178.307 Base-Backbone interact. energy: 0.018 local terms energy: -222.521009 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -545.922892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276813 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -139.451 Base-Backbone interact. energy: -1.177 local terms energy: -182.321438 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -899.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.567712 (E_RNA) where: Base-Base interactions energy: -624.709 where: short stacking energy: -264.293 Base-Backbone interact. energy: -0.507 local terms energy: -274.352391 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -871.251914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.251914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.036437 (E_RNA) where: Base-Base interactions energy: -592.508 where: short stacking energy: -250.608 Base-Backbone interact. energy: 0.425 local terms energy: -279.952727 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -845.009595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.954836 (E_RNA) where: Base-Base interactions energy: -583.209 where: short stacking energy: -242.691 Base-Backbone interact. energy: -0.835 local terms energy: -261.910274 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -72.655 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -832.922741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.922741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.321060 (E_RNA) where: Base-Base interactions energy: -581.177 where: short stacking energy: -237.648 Base-Backbone interact. energy: 0.486 local terms energy: -253.024528 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -809.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.753866 (E_RNA) where: Base-Base interactions energy: -556.969 where: short stacking energy: -234.101 Base-Backbone interact. energy: -0.825 local terms energy: -252.959928 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -66.282 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -778.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.190878 (E_RNA) where: Base-Base interactions energy: -543.844 where: short stacking energy: -224.395 Base-Backbone interact. energy: -1.054 local terms energy: -234.292493 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -67.789 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -755.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.492643 (E_RNA) where: Base-Base interactions energy: -522.254 where: short stacking energy: -215.811 Base-Backbone interact. energy: 0.065 local terms energy: -234.303859 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -66.258 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -711.017675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.017675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.364052 (E_RNA) where: Base-Base interactions energy: -486.018 where: short stacking energy: -191.768 Base-Backbone interact. energy: -1.842 local terms energy: -225.503803 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -49.325 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -661.795394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.795394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.423233 (E_RNA) where: Base-Base interactions energy: -459.182 where: short stacking energy: -186.880 Base-Backbone interact. energy: -1.124 local terms energy: -204.117575 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -45.582 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -573.934166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064029 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -153.260 Base-Backbone interact. energy: -1.778 local terms energy: -170.430204 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -32.072 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -901.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.982610 (E_RNA) where: Base-Base interactions energy: -624.805 where: short stacking energy: -267.327 Base-Backbone interact. energy: -1.055 local terms energy: -276.122250 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -79.009 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -869.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.636091 (E_RNA) where: Base-Base interactions energy: -587.509 where: short stacking energy: -256.418 Base-Backbone interact. energy: -0.980 local terms energy: -282.147856 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -79.104 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -847.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.750275 (E_RNA) where: Base-Base interactions energy: -581.214 where: short stacking energy: -246.350 Base-Backbone interact. energy: -0.886 local terms energy: -266.649916 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -72.421 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -817.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.660989 (E_RNA) where: Base-Base interactions energy: -564.417 where: short stacking energy: -222.858 Base-Backbone interact. energy: -0.018 local terms energy: -254.225679 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -815.957565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.957565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.358102 (E_RNA) where: Base-Base interactions energy: -559.052 where: short stacking energy: -223.262 Base-Backbone interact. energy: -0.467 local terms energy: -257.838740 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -74.663 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -766.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.486728 (E_RNA) where: Base-Base interactions energy: -537.990 where: short stacking energy: -215.445 Base-Backbone interact. energy: 3.185 local terms energy: -232.681601 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -775.522618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.522618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.109558 (E_RNA) where: Base-Base interactions energy: -553.205 where: short stacking energy: -221.734 Base-Backbone interact. energy: -2.355 local terms energy: -220.695083 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -717.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.663002 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -203.147 Base-Backbone interact. energy: -1.091 local terms energy: -224.436044 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -59.253 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -647.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917982 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.832 local terms energy: -203.746657 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -37.667 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -561.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971678 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -146.585 Base-Backbone interact. energy: -1.576 local terms energy: -183.977593 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -898.421244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.421244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.920831 (E_RNA) where: Base-Base interactions energy: -615.812 where: short stacking energy: -258.437 Base-Backbone interact. energy: -1.608 local terms energy: -281.500821 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -76.218 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -875.656059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.656059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.173237 (E_RNA) where: Base-Base interactions energy: -620.324 where: short stacking energy: -255.190 Base-Backbone interact. energy: -0.502 local terms energy: -255.346763 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -70.848 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: 168 Temperature: 1.000000 Total energy: -842.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.832445 (E_RNA) where: Base-Base interactions energy: -591.663 where: short stacking energy: -251.238 Base-Backbone interact. energy: -0.428 local terms energy: -250.741345 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -821.459665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.459665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.463543 (E_RNA) where: Base-Base interactions energy: -555.809 where: short stacking energy: -223.105 Base-Backbone interact. energy: -0.220 local terms energy: -266.433803 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -70.906 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -793.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.971555 (E_RNA) where: Base-Base interactions energy: -549.365 where: short stacking energy: -224.603 Base-Backbone interact. energy: 0.155 local terms energy: -244.761684 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -772.813445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.688715 (E_RNA) where: Base-Base interactions energy: -545.305 where: short stacking energy: -223.904 Base-Backbone interact. energy: 0.198 local terms energy: -228.581954 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -64.670 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -778.261841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.261841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.070463 (E_RNA) where: Base-Base interactions energy: -554.444 where: short stacking energy: -227.009 Base-Backbone interact. energy: -0.275 local terms energy: -224.496258 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -738.729358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.729358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.353657 (E_RNA) where: Base-Base interactions energy: -516.253 where: short stacking energy: -190.490 Base-Backbone interact. energy: 0.609 local terms energy: -224.709959 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -664.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.282455 (E_RNA) where: Base-Base interactions energy: -469.868 where: short stacking energy: -180.506 Base-Backbone interact. energy: 3.493 local terms energy: -200.907282 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -544.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897068 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -148.654 Base-Backbone interact. energy: -2.544 local terms energy: -175.663470 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -897.615465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.615465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.399624 (E_RNA) where: Base-Base interactions energy: -615.231 where: short stacking energy: -263.440 Base-Backbone interact. energy: -0.304 local terms energy: -282.864253 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -76.251 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -850.408695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.408695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.861880 (E_RNA) where: Base-Base interactions energy: -592.012 where: short stacking energy: -236.493 Base-Backbone interact. energy: -0.509 local terms energy: -258.341271 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -70.086 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -868.124054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.124054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.003938 (E_RNA) where: Base-Base interactions energy: -622.179 where: short stacking energy: -250.025 Base-Backbone interact. energy: -1.426 local terms energy: -245.398459 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -75.667 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: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -839.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.645666 (E_RNA) where: Base-Base interactions energy: -574.701 where: short stacking energy: -241.269 Base-Backbone interact. energy: -0.440 local terms energy: -265.504604 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -797.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.667350 (E_RNA) where: Base-Base interactions energy: -555.764 where: short stacking energy: -229.223 Base-Backbone interact. energy: 0.713 local terms energy: -243.615713 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -64.661 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -772.303996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.303996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.381101 (E_RNA) where: Base-Base interactions energy: -541.676 where: short stacking energy: -225.813 Base-Backbone interact. energy: -0.842 local terms energy: -230.862315 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -64.386 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -748.062623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.105168 (E_RNA) where: Base-Base interactions energy: -517.840 where: short stacking energy: -200.767 Base-Backbone interact. energy: -0.812 local terms energy: -230.869303 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -733.743685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.743685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.359642 (E_RNA) where: Base-Base interactions energy: -522.753 where: short stacking energy: -212.979 Base-Backbone interact. energy: 0.034 local terms energy: -211.640590 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.971 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -673.183269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.183269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.627301 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.692 local terms energy: -210.288064 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -553.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699452 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -143.230 Base-Backbone interact. energy: -1.056 local terms energy: -186.361624 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 10.920 (S_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: 170 Temperature: 0.900000 Total energy: -872.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.964853 (E_RNA) where: Base-Base interactions energy: -586.973 where: short stacking energy: -249.623 Base-Backbone interact. energy: -0.993 local terms energy: -284.998417 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -858.072691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.072691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.345034 (E_RNA) where: Base-Base interactions energy: -585.548 where: short stacking energy: -251.031 Base-Backbone interact. energy: -0.613 local terms energy: -273.183908 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -855.696378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.696378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.726746 (E_RNA) where: Base-Base interactions energy: -591.339 where: short stacking energy: -237.872 Base-Backbone interact. energy: -3.113 local terms energy: -262.274814 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -71.777 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -838.860289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.860289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.424139 (E_RNA) where: Base-Base interactions energy: -576.086 where: short stacking energy: -254.443 Base-Backbone interact. energy: -0.371 local terms energy: -264.967892 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -73.787 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -815.874850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.190791 (E_RNA) where: Base-Base interactions energy: -550.803 where: short stacking energy: -223.768 Base-Backbone interact. energy: 0.552 local terms energy: -265.939447 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -74.296 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -770.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.215808 (E_RNA) where: Base-Base interactions energy: -543.268 where: short stacking energy: -221.745 Base-Backbone interact. energy: 0.994 local terms energy: -229.941627 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -753.569829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.569829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574561 (E_RNA) where: Base-Base interactions energy: -514.485 where: short stacking energy: -205.460 Base-Backbone interact. energy: -0.731 local terms energy: -239.359076 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -56.841 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -768.869346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.869346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.514386 (E_RNA) where: Base-Base interactions energy: -536.121 where: short stacking energy: -207.867 Base-Backbone interact. energy: 0.048 local terms energy: -233.483969 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -701.132659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.132659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.412166 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -194.055 Base-Backbone interact. energy: -0.078 local terms energy: -223.932679 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 1.280 (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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -593.241701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427828 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.661 local terms energy: -189.290263 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -897.074554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.074554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.565417 (E_RNA) where: Base-Base interactions energy: -614.799 where: short stacking energy: -272.008 Base-Backbone interact. energy: -0.549 local terms energy: -283.217792 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: 1.491 (S_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: 171 Temperature: 0.950000 Total energy: -855.416803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.416803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.764825 (E_RNA) where: Base-Base interactions energy: -592.793 where: short stacking energy: -247.134 Base-Backbone interact. energy: -1.149 local terms energy: -261.822990 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -69.980 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -855.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.060758 (E_RNA) where: Base-Base interactions energy: -589.403 where: short stacking energy: -259.016 Base-Backbone interact. energy: 0.479 local terms energy: -267.136154 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -854.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.385061 (E_RNA) where: Base-Base interactions energy: -592.309 where: short stacking energy: -242.837 Base-Backbone interact. energy: -0.967 local terms energy: -263.109963 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -826.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.446002 (E_RNA) where: Base-Base interactions energy: -584.209 where: short stacking energy: -242.093 Base-Backbone interact. energy: 0.427 local terms energy: -243.664740 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -79.311 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -771.783944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.783944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.168851 (E_RNA) where: Base-Base interactions energy: -531.619 where: short stacking energy: -218.499 Base-Backbone interact. energy: -0.878 local terms energy: -240.671889 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -762.500372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.500372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.977852 (E_RNA) where: Base-Base interactions energy: -522.538 where: short stacking energy: -206.585 Base-Backbone interact. energy: -1.108 local terms energy: -239.331821 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -741.675286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.675286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.384954 (E_RNA) where: Base-Base interactions energy: -521.796 where: short stacking energy: -200.856 Base-Backbone interact. energy: -1.295 local terms energy: -220.855755 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -698.704943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.704943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.204396 (E_RNA) where: Base-Base interactions energy: -486.630 where: short stacking energy: -195.323 Base-Backbone interact. energy: -0.285 local terms energy: -213.289490 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -58.397 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -564.581195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690012 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.041 local terms energy: -165.600837 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 13.109 (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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -892.533458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.533458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.567075 (E_RNA) where: Base-Base interactions energy: -610.787 where: short stacking energy: -259.962 Base-Backbone interact. energy: -0.774 local terms energy: -282.005643 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -80.692 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -861.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.116132 (E_RNA) where: Base-Base interactions energy: -593.199 where: short stacking energy: -259.103 Base-Backbone interact. energy: -1.608 local terms energy: -267.308967 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -834.992593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.402003 (E_RNA) where: Base-Base interactions energy: -574.723 where: short stacking energy: -244.507 Base-Backbone interact. energy: -0.053 local terms energy: -260.626271 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -840.071049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.071049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.795485 (E_RNA) where: Base-Base interactions energy: -573.786 where: short stacking energy: -232.613 Base-Backbone interact. energy: 1.493 local terms energy: -268.559769 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -817.488085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.817324 (E_RNA) where: Base-Base interactions energy: -572.697 where: short stacking energy: -238.576 Base-Backbone interact. energy: -0.343 local terms energy: -245.777053 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -762.739999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.739999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.307000 (E_RNA) where: Base-Base interactions energy: -521.477 where: short stacking energy: -211.504 Base-Backbone interact. energy: -0.680 local terms energy: -241.149411 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -65.411 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -762.331731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.169243 (E_RNA) where: Base-Base interactions energy: -533.226 where: short stacking energy: -223.352 Base-Backbone interact. energy: 0.599 local terms energy: -230.542169 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -717.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.865529 (E_RNA) where: Base-Base interactions energy: -488.325 where: short stacking energy: -191.927 Base-Backbone interact. energy: -0.543 local terms energy: -229.997445 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -58.589 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -728.486859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.486859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.883858 (E_RNA) where: Base-Base interactions energy: -498.745 where: short stacking energy: -190.627 Base-Backbone interact. energy: -0.981 local terms energy: -230.157428 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -560.699820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536577 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -140.010 Base-Backbone interact. energy: -1.579 local terms energy: -187.100220 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -875.067480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.067480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.816305 (E_RNA) where: Base-Base interactions energy: -602.542 where: short stacking energy: -250.231 Base-Backbone interact. energy: -0.141 local terms energy: -273.133593 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -77.410 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -867.200072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.200072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.675539 (E_RNA) where: Base-Base interactions energy: -582.463 where: short stacking energy: -242.510 Base-Backbone interact. energy: -0.279 local terms energy: -284.934006 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -69.441 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -835.665699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.665699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.990641 (E_RNA) where: Base-Base interactions energy: -573.324 where: short stacking energy: -233.977 Base-Backbone interact. energy: -0.921 local terms energy: -261.744872 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -829.531324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.531324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.246407 (E_RNA) where: Base-Base interactions energy: -578.958 where: short stacking energy: -249.965 Base-Backbone interact. energy: -0.091 local terms energy: -252.197287 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -797.521519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.521519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.088606 (E_RNA) where: Base-Base interactions energy: -555.557 where: short stacking energy: -228.018 Base-Backbone interact. energy: -0.532 local terms energy: -241.999808 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -784.653912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.653912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.064016 (E_RNA) where: Base-Base interactions energy: -549.951 where: short stacking energy: -228.767 Base-Backbone interact. energy: -0.935 local terms energy: -235.177642 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -67.545 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -761.615368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.615368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.105131 (E_RNA) where: Base-Base interactions energy: -531.336 where: short stacking energy: -214.598 Base-Backbone interact. energy: -0.610 local terms energy: -231.158783 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -69.541 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -721.428179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.678950 (E_RNA) where: Base-Base interactions energy: -493.332 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.107 local terms energy: -229.240045 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -708.283330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.283330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.523553 (E_RNA) where: Base-Base interactions energy: -507.272 where: short stacking energy: -200.469 Base-Backbone interact. energy: -1.118 local terms energy: -201.133813 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -54.120 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -585.857368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116523 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -156.971 Base-Backbone interact. energy: 2.319 local terms energy: -189.334908 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -883.919668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.919668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.050748 (E_RNA) where: Base-Base interactions energy: -600.991 where: short stacking energy: -244.537 Base-Backbone interact. energy: -2.027 local terms energy: -281.032963 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -849.088828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.088828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.640938 (E_RNA) where: Base-Base interactions energy: -587.617 where: short stacking energy: -260.800 Base-Backbone interact. energy: 0.230 local terms energy: -262.253344 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -76.045 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -840.109976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.109976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.830676 (E_RNA) where: Base-Base interactions energy: -592.066 where: short stacking energy: -247.166 Base-Backbone interact. energy: 1.074 local terms energy: -249.837895 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -812.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.478643 (E_RNA) where: Base-Base interactions energy: -557.393 where: short stacking energy: -221.619 Base-Backbone interact. energy: -0.159 local terms energy: -255.926252 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -800.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.770007 (E_RNA) where: Base-Base interactions energy: -541.343 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.294 local terms energy: -259.133435 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -72.947 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -771.871025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.871025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.039744 (E_RNA) where: Base-Base interactions energy: -540.361 where: short stacking energy: -205.792 Base-Backbone interact. energy: 1.302 local terms energy: -232.980816 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -763.355324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.355324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.163526 (E_RNA) where: Base-Base interactions energy: -526.687 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.594 local terms energy: -236.883007 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -55.134 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -715.477459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.477459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.572404 (E_RNA) where: Base-Base interactions energy: -511.630 where: short stacking energy: -210.799 Base-Backbone interact. energy: 4.073 local terms energy: -209.015977 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -729.386954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.386954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.169315 (E_RNA) where: Base-Base interactions energy: -508.647 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.506 local terms energy: -221.034046 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -585.492405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307623 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.325 local terms energy: -183.154485 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 12.815 (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: 175 Temperature: 0.900000 Total energy: -895.692250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.692250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.172393 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -268.209 Base-Backbone interact. energy: 1.163 local terms energy: -285.719619 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -874.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.500324 (E_RNA) where: Base-Base interactions energy: -605.943 where: short stacking energy: -249.726 Base-Backbone interact. energy: -0.354 local terms energy: -269.203411 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -75.546 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -832.844128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.844128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.343887 (E_RNA) where: Base-Base interactions energy: -580.968 where: short stacking energy: -239.779 Base-Backbone interact. energy: 2.516 local terms energy: -254.891921 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -810.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.971862 (E_RNA) where: Base-Base interactions energy: -566.111 where: short stacking energy: -241.742 Base-Backbone interact. energy: -0.398 local terms energy: -244.462888 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -790.076037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.483887 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -224.865 Base-Backbone interact. energy: -0.497 local terms energy: -247.256929 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -767.655274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.367832 (E_RNA) where: Base-Base interactions energy: -526.467 where: short stacking energy: -222.639 Base-Backbone interact. energy: -1.898 local terms energy: -241.003757 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -62.182 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -757.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.690818 (E_RNA) where: Base-Base interactions energy: -519.646 where: short stacking energy: -188.268 Base-Backbone interact. energy: -0.994 local terms energy: -238.050651 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -58.190 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -719.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322647 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.710 local terms energy: -230.935449 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -691.112039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.112039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.855281 (E_RNA) where: Base-Base interactions energy: -479.033 where: short stacking energy: -188.718 Base-Backbone interact. energy: -0.711 local terms energy: -212.110778 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -598.154978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.246007 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.395 local terms energy: -195.374938 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -907.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.743393 (E_RNA) where: Base-Base interactions energy: -626.480 where: short stacking energy: -253.998 Base-Backbone interact. energy: -1.303 local terms energy: -279.961135 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -864.281173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.281173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.483840 (E_RNA) where: Base-Base interactions energy: -602.728 where: short stacking energy: -247.423 Base-Backbone interact. energy: -0.191 local terms energy: -261.564742 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -858.797493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.797493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.477159 (E_RNA) where: Base-Base interactions energy: -595.777 where: short stacking energy: -245.231 Base-Backbone interact. energy: -0.862 local terms energy: -262.838436 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -76.696 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -822.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.186890 (E_RNA) where: Base-Base interactions energy: -567.988 where: short stacking energy: -240.039 Base-Backbone interact. energy: -0.499 local terms energy: -255.699835 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -783.697829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.697829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.052970 (E_RNA) where: Base-Base interactions energy: -554.763 where: short stacking energy: -218.904 Base-Backbone interact. energy: -1.048 local terms energy: -228.242920 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -780.270899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.270899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.998390 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -233.807 Base-Backbone interact. energy: -0.321 local terms energy: -256.733757 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 2.727 (S_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: 176 Temperature: 1.200000 Total energy: -756.944608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.944608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.708219 (E_RNA) where: Base-Base interactions energy: -516.247 where: short stacking energy: -206.216 Base-Backbone interact. energy: -0.773 local terms energy: -240.688161 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -57.967 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -697.239090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.239090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454565 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -194.030 Base-Backbone interact. energy: -1.699 local terms energy: -196.996303 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -678.474398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.474398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.334811 (E_RNA) where: Base-Base interactions energy: -479.398 where: short stacking energy: -204.921 Base-Backbone interact. energy: -0.739 local terms energy: -199.198151 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -55.565 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -603.537934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.201712 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -162.942 Base-Backbone interact. energy: 0.536 local terms energy: -192.561326 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 5.664 (S_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: 177 Temperature: 0.900000 Total energy: -891.336782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.336782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.148115 (E_RNA) where: Base-Base interactions energy: -625.795 where: short stacking energy: -258.758 Base-Backbone interact. energy: 0.073 local terms energy: -266.426424 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -71.739 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -861.662761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.141128 (E_RNA) where: Base-Base interactions energy: -593.209 where: short stacking energy: -250.938 Base-Backbone interact. energy: -0.368 local terms energy: -268.564917 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -78.827 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -842.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.249412 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -239.744 Base-Backbone interact. energy: -0.239 local terms energy: -267.933064 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -70.216 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -812.491221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.491221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.063978 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -235.696 Base-Backbone interact. energy: -0.377 local terms energy: -249.690838 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -67.894 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -805.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.253505 (E_RNA) where: Base-Base interactions energy: -565.196 where: short stacking energy: -231.385 Base-Backbone interact. energy: 1.653 local terms energy: -243.710679 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -66.930 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -787.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.465916 (E_RNA) where: Base-Base interactions energy: -540.895 where: short stacking energy: -214.111 Base-Backbone interact. energy: -0.767 local terms energy: -245.804411 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -764.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.552137 (E_RNA) where: Base-Base interactions energy: -533.443 where: short stacking energy: -199.129 Base-Backbone interact. energy: -0.300 local terms energy: -230.808533 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -698.970910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.970910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.529685 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -191.116 Base-Backbone interact. energy: -1.150 local terms energy: -210.033326 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -701.454891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.454891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.664396 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -195.514 Base-Backbone interact. energy: -0.430 local terms energy: -209.863308 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -51.688 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -620.868235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.868235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840922 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -177.083 Base-Backbone interact. energy: 1.157 local terms energy: -207.114911 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 12.973 (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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -880.696729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.696729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.934233 (E_RNA) where: Base-Base interactions energy: -598.381 where: short stacking energy: -252.314 Base-Backbone interact. energy: -1.730 local terms energy: -280.823315 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -855.510538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.510538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.071237 (E_RNA) where: Base-Base interactions energy: -595.276 where: short stacking energy: -241.500 Base-Backbone interact. energy: 0.126 local terms energy: -260.920614 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -68.896 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -849.389373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.389373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.133292 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -239.752 Base-Backbone interact. energy: 1.654 local terms energy: -271.707450 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -831.358585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.358585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.177870 (E_RNA) where: Base-Base interactions energy: -575.336 where: short stacking energy: -235.421 Base-Backbone interact. energy: -0.814 local terms energy: -256.027308 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -76.080 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -805.987253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.987253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.692018 (E_RNA) where: Base-Base interactions energy: -558.666 where: short stacking energy: -231.073 Base-Backbone interact. energy: 1.487 local terms energy: -250.513068 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -67.722 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -789.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.343663 (E_RNA) where: Base-Base interactions energy: -538.481 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.403 local terms energy: -251.459726 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -59.478 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: 178 Temperature: 1.200000 Total energy: -751.688531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.688531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.482182 (E_RNA) where: Base-Base interactions energy: -514.756 where: short stacking energy: -202.663 Base-Backbone interact. energy: -2.318 local terms energy: -235.408506 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -752.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.371509 (E_RNA) where: Base-Base interactions energy: -522.554 where: short stacking energy: -217.747 Base-Backbone interact. energy: 1.471 local terms energy: -232.288394 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -62.583 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -710.122323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.122323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.906625 (E_RNA) where: Base-Base interactions energy: -502.262 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.783 local terms energy: -207.861612 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -56.943 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -583.362210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113186 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -149.223 Base-Backbone interact. energy: 2.337 local terms energy: -166.092372 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -896.711424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.711424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.121486 (E_RNA) where: Base-Base interactions energy: -629.068 where: short stacking energy: -261.790 Base-Backbone interact. energy: -0.223 local terms energy: -270.502098 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -855.365065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.365065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.421429 (E_RNA) where: Base-Base interactions energy: -578.174 where: short stacking energy: -238.510 Base-Backbone interact. energy: 0.422 local terms energy: -278.670061 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -76.258 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -861.338918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.338918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.776066 (E_RNA) where: Base-Base interactions energy: -595.654 where: short stacking energy: -252.896 Base-Backbone interact. energy: -1.067 local terms energy: -265.055031 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -819.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.379993 (E_RNA) where: Base-Base interactions energy: -563.269 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.252 local terms energy: -256.859185 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -778.948747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.948747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.285998 (E_RNA) where: Base-Base interactions energy: -544.981 where: short stacking energy: -221.303 Base-Backbone interact. energy: 1.567 local terms energy: -235.872037 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -783.531000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.531000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.873899 (E_RNA) where: Base-Base interactions energy: -552.723 where: short stacking energy: -234.454 Base-Backbone interact. energy: -1.012 local terms energy: -231.138854 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -751.876262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.876262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.792691 (E_RNA) where: Base-Base interactions energy: -518.792 where: short stacking energy: -198.146 Base-Backbone interact. energy: 0.259 local terms energy: -234.260086 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -61.754 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -706.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.758701 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -187.028 Base-Backbone interact. energy: -0.721 local terms energy: -218.303662 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -724.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.575800 (E_RNA) where: Base-Base interactions energy: -498.525 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.846 local terms energy: -227.309547 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -617.921224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.921224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.827287 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -161.583 Base-Backbone interact. energy: 0.637 local terms energy: -199.266785 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 3.906 (S_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: 180 Temperature: 0.900000 Total energy: -891.718197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.718197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.915343 (E_RNA) where: Base-Base interactions energy: -609.582 where: short stacking energy: -244.721 Base-Backbone interact. energy: -1.100 local terms energy: -281.233022 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -859.120261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.120261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.286613 (E_RNA) where: Base-Base interactions energy: -600.367 where: short stacking energy: -253.881 Base-Backbone interact. energy: -1.111 local terms energy: -258.808449 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -73.452 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -843.767408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.767408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.310583 (E_RNA) where: Base-Base interactions energy: -594.493 where: short stacking energy: -241.389 Base-Backbone interact. energy: -0.175 local terms energy: -249.642975 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -834.302673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.302673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.361365 (E_RNA) where: Base-Base interactions energy: -563.601 where: short stacking energy: -236.485 Base-Backbone interact. energy: -1.559 local terms energy: -271.201149 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -71.021 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -803.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.201456 (E_RNA) where: Base-Base interactions energy: -549.825 where: short stacking energy: -215.777 Base-Backbone interact. energy: -0.988 local terms energy: -254.388363 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -68.538 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -768.158631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.158631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.793505 (E_RNA) where: Base-Base interactions energy: -525.637 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.977 local terms energy: -242.180013 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -62.311 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -758.249817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.249817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.444705 (E_RNA) where: Base-Base interactions energy: -516.946 where: short stacking energy: -216.820 Base-Backbone interact. energy: -0.458 local terms energy: -242.039859 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -63.756 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -728.129856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.129856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.640518 (E_RNA) where: Base-Base interactions energy: -502.502 where: short stacking energy: -202.031 Base-Backbone interact. energy: 0.559 local terms energy: -226.697034 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -59.877 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -715.749761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.749761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.061692 (E_RNA) where: Base-Base interactions energy: -492.873 where: short stacking energy: -197.853 Base-Backbone interact. energy: -0.380 local terms energy: -223.808764 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -62.176 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -604.731684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456676 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -168.889 Base-Backbone interact. energy: -1.104 local terms energy: -184.160845 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -886.629650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.629650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.389971 (E_RNA) where: Base-Base interactions energy: -623.407 where: short stacking energy: -238.445 Base-Backbone interact. energy: 0.249 local terms energy: -264.232024 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -863.999267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.999267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.668596 (E_RNA) where: Base-Base interactions energy: -586.708 where: short stacking energy: -247.674 Base-Backbone interact. energy: -0.295 local terms energy: -278.666225 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -845.202460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.202460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.991713 (E_RNA) where: Base-Base interactions energy: -582.659 where: short stacking energy: -245.802 Base-Backbone interact. energy: -0.443 local terms energy: -264.890191 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -814.050348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.127580 (E_RNA) where: Base-Base interactions energy: -567.789 where: short stacking energy: -235.783 Base-Backbone interact. energy: -0.705 local terms energy: -246.632724 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -66.749 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -791.246810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.246810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.031439 (E_RNA) where: Base-Base interactions energy: -533.130 where: short stacking energy: -231.609 Base-Backbone interact. energy: -0.766 local terms energy: -258.134740 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -761.665842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.665842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.529351 (E_RNA) where: Base-Base interactions energy: -541.074 where: short stacking energy: -215.823 Base-Backbone interact. energy: 0.933 local terms energy: -222.388459 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -57.661 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -754.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.240880 (E_RNA) where: Base-Base interactions energy: -529.236 where: short stacking energy: -208.928 Base-Backbone interact. energy: -3.141 local terms energy: -222.863970 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -703.877627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.573495 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -193.660 Base-Backbone interact. energy: 2.761 local terms energy: -203.771183 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -709.840556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.840556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.320517 (E_RNA) where: Base-Base interactions energy: -508.665 where: short stacking energy: -193.602 Base-Backbone interact. energy: 0.368 local terms energy: -202.023365 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -603.758975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543982 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.550 local terms energy: -187.752932 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -901.299197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.299197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.578419 (E_RNA) where: Base-Base interactions energy: -613.809 where: short stacking energy: -249.072 Base-Backbone interact. energy: -0.705 local terms energy: -288.064534 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -868.202185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.202185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.752918 (E_RNA) where: Base-Base interactions energy: -602.604 where: short stacking energy: -251.520 Base-Backbone interact. energy: -1.088 local terms energy: -265.060514 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -69.431 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -844.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.394915 (E_RNA) where: Base-Base interactions energy: -575.299 where: short stacking energy: -250.267 Base-Backbone interact. energy: 0.290 local terms energy: -270.386343 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -71.892 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -819.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.904907 (E_RNA) where: Base-Base interactions energy: -561.637 where: short stacking energy: -230.069 Base-Backbone interact. energy: -0.487 local terms energy: -257.780889 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -75.568 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -780.624038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.624038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.370246 (E_RNA) where: Base-Base interactions energy: -540.305 where: short stacking energy: -219.491 Base-Backbone interact. energy: 0.153 local terms energy: -241.218170 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -63.538 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -784.853456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.853456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.527175 (E_RNA) where: Base-Base interactions energy: -541.826 where: short stacking energy: -217.436 Base-Backbone interact. energy: -1.623 local terms energy: -242.078238 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -73.429 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -765.650551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.650551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.019338 (E_RNA) where: Base-Base interactions energy: -530.655 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.461 local terms energy: -234.903462 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -715.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.785021 (E_RNA) where: Base-Base interactions energy: -501.604 where: short stacking energy: -181.650 Base-Backbone interact. energy: -0.124 local terms energy: -215.056418 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.313 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -714.639787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.639787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.063986 (E_RNA) where: Base-Base interactions energy: -501.301 where: short stacking energy: -199.048 Base-Backbone interact. energy: -0.379 local terms energy: -213.383443 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -630.513633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.513633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.751213 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.774 local terms energy: -185.954096 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -896.111928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.111928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.685925 (E_RNA) where: Base-Base interactions energy: -617.377 where: short stacking energy: -275.073 Base-Backbone interact. energy: -2.083 local terms energy: -277.225225 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -78.322 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: 183 Temperature: 0.950000 Total energy: -863.259837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.259837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.095221 (E_RNA) where: Base-Base interactions energy: -600.459 where: short stacking energy: -250.417 Base-Backbone interact. energy: 0.186 local terms energy: -263.822230 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -70.349 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -837.782300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.782300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.490622 (E_RNA) where: Base-Base interactions energy: -567.850 where: short stacking energy: -249.006 Base-Backbone interact. energy: -1.143 local terms energy: -269.497413 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -74.066 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -811.907880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.907880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.485735 (E_RNA) where: Base-Base interactions energy: -563.524 where: short stacking energy: -240.272 Base-Backbone interact. energy: -2.127 local terms energy: -246.835317 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -772.431471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.431471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.656702 (E_RNA) where: Base-Base interactions energy: -530.485 where: short stacking energy: -215.350 Base-Backbone interact. energy: 0.601 local terms energy: -242.772938 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -795.323789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.323789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.017898 (E_RNA) where: Base-Base interactions energy: -552.094 where: short stacking energy: -241.937 Base-Backbone interact. energy: -0.791 local terms energy: -243.133122 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -758.199739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.199739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.340583 (E_RNA) where: Base-Base interactions energy: -546.405 where: short stacking energy: -217.578 Base-Backbone interact. energy: 0.154 local terms energy: -213.089389 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -62.328 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -731.590250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.590250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.692039 (E_RNA) where: Base-Base interactions energy: -510.593 where: short stacking energy: -217.085 Base-Backbone interact. energy: -0.678 local terms energy: -221.421387 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -58.285 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -708.121477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.121477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.993338 (E_RNA) where: Base-Base interactions energy: -483.036 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.153 local terms energy: -225.804530 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -48.617 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -603.545781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690120 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.477 local terms energy: -204.384433 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -38.645 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -899.155508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.155508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.568289 (E_RNA) where: Base-Base interactions energy: -611.597 where: short stacking energy: -243.871 Base-Backbone interact. energy: -0.229 local terms energy: -287.742415 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -854.958491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.958491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.020553 (E_RNA) where: Base-Base interactions energy: -580.352 where: short stacking energy: -242.174 Base-Backbone interact. energy: 0.544 local terms energy: -276.211776 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -73.665 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -851.473373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.473373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.897524 (E_RNA) where: Base-Base interactions energy: -583.725 where: short stacking energy: -236.673 Base-Backbone interact. energy: 0.236 local terms energy: -268.408531 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -820.005751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.005751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.900186 (E_RNA) where: Base-Base interactions energy: -561.710 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.331 local terms energy: -258.859173 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -66.442 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -779.374420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.374420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.461203 (E_RNA) where: Base-Base interactions energy: -527.289 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.236 local terms energy: -253.936357 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -759.439080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.439080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.291112 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -191.948 Base-Backbone interact. energy: -0.440 local terms energy: -252.060091 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -56.204 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -777.134289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.134289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.263946 (E_RNA) where: Base-Base interactions energy: -524.289 where: short stacking energy: -220.387 Base-Backbone interact. energy: -0.667 local terms energy: -253.307928 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -57.979 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -731.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.561373 (E_RNA) where: Base-Base interactions energy: -507.519 where: short stacking energy: -204.372 Base-Backbone interact. energy: 1.670 local terms energy: -226.712749 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -59.790 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -698.392457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.392457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.433762 (E_RNA) where: Base-Base interactions energy: -486.149 where: short stacking energy: -194.251 Base-Backbone interact. energy: 0.016 local terms energy: -213.300568 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -47.115 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -607.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527196 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -164.275 Base-Backbone interact. energy: -1.481 local terms energy: -195.423139 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 7.156 (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: 185 Temperature: 0.900000 Total energy: -895.549007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.549007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.202491 (E_RNA) where: Base-Base interactions energy: -611.793 where: short stacking energy: -260.180 Base-Backbone interact. energy: -2.715 local terms energy: -281.694371 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -74.373 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -879.971686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.971686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.096593 (E_RNA) where: Base-Base interactions energy: -608.286 where: short stacking energy: -271.475 Base-Backbone interact. energy: -1.035 local terms energy: -271.775360 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -82.841 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -824.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.412700 (E_RNA) where: Base-Base interactions energy: -570.807 where: short stacking energy: -237.572 Base-Backbone interact. energy: 3.976 local terms energy: -258.581376 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -65.623 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -813.966082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.966082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.038502 (E_RNA) where: Base-Base interactions energy: -576.086 where: short stacking energy: -235.044 Base-Backbone interact. energy: -0.631 local terms energy: -239.321190 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -71.304 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -777.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.932105 (E_RNA) where: Base-Base interactions energy: -527.523 where: short stacking energy: -220.645 Base-Backbone interact. energy: -1.754 local terms energy: -248.655642 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -58.506 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -765.356546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.356546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.900087 (E_RNA) where: Base-Base interactions energy: -534.278 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.628 local terms energy: -230.994100 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -745.991558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.991558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.937471 (E_RNA) where: Base-Base interactions energy: -517.233 where: short stacking energy: -198.920 Base-Backbone interact. energy: 1.463 local terms energy: -231.987385 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -708.293634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.293634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.704844 (E_RNA) where: Base-Base interactions energy: -485.360 where: short stacking energy: -179.597 Base-Backbone interact. energy: 0.042 local terms energy: -224.386924 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -679.709829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.709829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.299876 (E_RNA) where: Base-Base interactions energy: -476.725 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.158 local terms energy: -204.416675 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -55.874 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -592.282553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082210 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.318 local terms energy: -208.584534 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 4.800 (S_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: 186 Temperature: 0.900000 Total energy: -889.234864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.234864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.833647 (E_RNA) where: Base-Base interactions energy: -611.162 where: short stacking energy: -261.346 Base-Backbone interact. energy: 0.437 local terms energy: -279.109286 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -869.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.516911 (E_RNA) where: Base-Base interactions energy: -605.553 where: short stacking energy: -263.314 Base-Backbone interact. energy: -0.648 local terms energy: -264.316273 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -78.923 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -852.605466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.605466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.204238 (E_RNA) where: Base-Base interactions energy: -583.136 where: short stacking energy: -242.295 Base-Backbone interact. energy: -1.220 local terms energy: -268.847280 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -824.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.446685 (E_RNA) where: Base-Base interactions energy: -570.836 where: short stacking energy: -235.986 Base-Backbone interact. energy: -1.366 local terms energy: -253.244233 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -70.332 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -792.065771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.065771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.163573 (E_RNA) where: Base-Base interactions energy: -552.618 where: short stacking energy: -233.019 Base-Backbone interact. energy: -0.332 local terms energy: -241.213147 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -762.023818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.023818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.701502 (E_RNA) where: Base-Base interactions energy: -519.947 where: short stacking energy: -197.622 Base-Backbone interact. energy: -1.683 local terms energy: -241.071748 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -750.153971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.153971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.559041 (E_RNA) where: Base-Base interactions energy: -513.328 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.835 local terms energy: -236.395884 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -721.322014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.322014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.860570 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -178.484 Base-Backbone interact. energy: -0.243 local terms energy: -215.772449 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -694.107558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.107558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.931560 (E_RNA) where: Base-Base interactions energy: -483.328 where: short stacking energy: -190.599 Base-Backbone interact. energy: -0.729 local terms energy: -210.874497 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -54.378 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -591.753822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815786 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -158.574 Base-Backbone interact. energy: -1.135 local terms energy: -192.397083 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -44.879 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -904.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.285764 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -252.692 Base-Backbone interact. energy: -1.887 local terms energy: -293.250329 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -862.831572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.831572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.416243 (E_RNA) where: Base-Base interactions energy: -587.484 where: short stacking energy: -254.116 Base-Backbone interact. energy: -0.441 local terms energy: -276.491186 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -73.169 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -841.397080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.397080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.322274 (E_RNA) where: Base-Base interactions energy: -579.172 where: short stacking energy: -230.348 Base-Backbone interact. energy: -0.414 local terms energy: -262.736415 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -68.184 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -829.430878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.430878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.929082 (E_RNA) where: Base-Base interactions energy: -562.924 where: short stacking energy: -230.775 Base-Backbone interact. energy: -0.941 local terms energy: -266.064040 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -67.909 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -786.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.190708 (E_RNA) where: Base-Base interactions energy: -548.094 where: short stacking energy: -234.237 Base-Backbone interact. energy: -0.179 local terms energy: -238.917930 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -62.514 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -766.047035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.047035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.518982 (E_RNA) where: Base-Base interactions energy: -540.720 where: short stacking energy: -218.371 Base-Backbone interact. energy: 1.269 local terms energy: -227.068086 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -772.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.973499 (E_RNA) where: Base-Base interactions energy: -539.129 where: short stacking energy: -216.434 Base-Backbone interact. energy: -0.472 local terms energy: -233.372651 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -695.254134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.254134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.064089 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -194.132 Base-Backbone interact. energy: 2.518 local terms energy: -201.452173 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -703.770640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.770640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.821248 (E_RNA) where: Base-Base interactions energy: -494.160 where: short stacking energy: -189.142 Base-Backbone interact. energy: -0.251 local terms energy: -210.410089 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -54.700 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -586.600693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035193 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.592 local terms energy: -172.846678 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -887.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.434239 (E_RNA) where: Base-Base interactions energy: -600.946 where: short stacking energy: -263.870 Base-Backbone interact. energy: -2.399 local terms energy: -284.088880 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -77.632 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -869.240540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.240540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.626305 (E_RNA) where: Base-Base interactions energy: -586.179 where: short stacking energy: -246.537 Base-Backbone interact. energy: 0.413 local terms energy: -283.860765 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -805.562874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.562874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.508400 (E_RNA) where: Base-Base interactions energy: -544.655 where: short stacking energy: -221.722 Base-Backbone interact. energy: -0.025 local terms energy: -261.828585 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -63.539 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -816.302199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.302199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.680806 (E_RNA) where: Base-Base interactions energy: -568.157 where: short stacking energy: -212.073 Base-Backbone interact. energy: -0.613 local terms energy: -247.910184 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -57.415 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -788.974263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.974263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.305796 (E_RNA) where: Base-Base interactions energy: -537.392 where: short stacking energy: -222.451 Base-Backbone interact. energy: -0.384 local terms energy: -251.619214 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -800.902142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.948053 (E_RNA) where: Base-Base interactions energy: -554.093 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.800 local terms energy: -247.054320 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: 1.046 (S_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: 188 Temperature: 1.200000 Total energy: -750.367696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.367696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.701278 (E_RNA) where: Base-Base interactions energy: -527.983 where: short stacking energy: -213.209 Base-Backbone interact. energy: -1.589 local terms energy: -223.129440 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -697.810719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.390133 (E_RNA) where: Base-Base interactions energy: -496.527 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.493 local terms energy: -204.369377 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -694.659432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.659432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.087201 (E_RNA) where: Base-Base interactions energy: -479.488 where: short stacking energy: -193.647 Base-Backbone interact. energy: -1.017 local terms energy: -215.582547 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -59.204 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -609.281908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.575898 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.365 local terms energy: -169.937448 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 5.294 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -889.853634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.853634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.543810 (E_RNA) where: Base-Base interactions energy: -607.201 where: short stacking energy: -254.729 Base-Backbone interact. energy: -1.960 local terms energy: -281.382282 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -874.969703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.969703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.457596 (E_RNA) where: Base-Base interactions energy: -609.002 where: short stacking energy: -253.695 Base-Backbone interact. energy: -0.382 local terms energy: -266.074473 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -810.556559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.556559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.297257 (E_RNA) where: Base-Base interactions energy: -559.338 where: short stacking energy: -215.880 Base-Backbone interact. energy: -0.639 local terms energy: -253.320051 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 2.741 (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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -808.692241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.842686 (E_RNA) where: Base-Base interactions energy: -544.644 where: short stacking energy: -228.906 Base-Backbone interact. energy: 0.325 local terms energy: -264.524204 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -762.851876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.851876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.923627 (E_RNA) where: Base-Base interactions energy: -529.266 where: short stacking energy: -218.049 Base-Backbone interact. energy: -0.651 local terms energy: -234.347970 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -776.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.766060 (E_RNA) where: Base-Base interactions energy: -533.548 where: short stacking energy: -217.466 Base-Backbone interact. energy: -1.471 local terms energy: -242.746926 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -58.352 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -750.591341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.591341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.950391 (E_RNA) where: Base-Base interactions energy: -527.248 where: short stacking energy: -214.744 Base-Backbone interact. energy: -0.485 local terms energy: -223.217842 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -703.400817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.400817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.531982 (E_RNA) where: Base-Base interactions energy: -474.396 where: short stacking energy: -186.248 Base-Backbone interact. energy: -2.196 local terms energy: -228.940058 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 2.131 (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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -690.106318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.106318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.297160 (E_RNA) where: Base-Base interactions energy: -483.303 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.536 local terms energy: -207.458234 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -585.584547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.584547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575131 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -154.326 Base-Backbone interact. energy: -1.006 local terms energy: -188.685149 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -862.699008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.699008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.205649 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -238.548 Base-Backbone interact. energy: -0.393 local terms energy: -275.036119 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -77.410 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -864.285324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.285324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.711733 (E_RNA) where: Base-Base interactions energy: -583.654 where: short stacking energy: -244.313 Base-Backbone interact. energy: -1.589 local terms energy: -281.468625 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -82.403 Dist. restrs. and SS energy: 2.426 (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: 190 Temperature: 1.000000 Total energy: -836.468345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.468345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.860748 (E_RNA) where: Base-Base interactions energy: -568.480 where: short stacking energy: -239.290 Base-Backbone interact. energy: 0.131 local terms energy: -270.512123 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 2.392 (S_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: 190 Temperature: 1.050000 Total energy: -798.680262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.680262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.537262 (E_RNA) where: Base-Base interactions energy: -541.136 where: short stacking energy: -221.889 Base-Backbone interact. energy: -0.077 local terms energy: -258.324185 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -62.849 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: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -790.277404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.277404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.766365 (E_RNA) where: Base-Base interactions energy: -533.128 where: short stacking energy: -227.815 Base-Backbone interact. energy: 0.010 local terms energy: -258.220705 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -763.311103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.311103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.053583 (E_RNA) where: Base-Base interactions energy: -529.736 where: short stacking energy: -213.022 Base-Backbone interact. energy: 0.226 local terms energy: -234.543554 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -62.002 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -771.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.898553 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -204.921 Base-Backbone interact. energy: 2.138 local terms energy: -232.733267 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -58.489 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -691.693119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.693119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.294958 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -178.137 Base-Backbone interact. energy: 0.917 local terms energy: -215.448077 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 5.602 (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: 190 Temperature: 1.300000 Total energy: -663.837989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.837989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.141609 (E_RNA) where: Base-Base interactions energy: -459.857 where: short stacking energy: -180.920 Base-Backbone interact. energy: 0.228 local terms energy: -205.512701 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -578.611193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834073 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -143.714 Base-Backbone interact. energy: 2.217 local terms energy: -201.734203 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -889.454181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.454181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.767541 (E_RNA) where: Base-Base interactions energy: -624.128 where: short stacking energy: -262.639 Base-Backbone interact. energy: -0.568 local terms energy: -265.071292 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -74.291 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -859.243141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.243141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.890203 (E_RNA) where: Base-Base interactions energy: -586.886 where: short stacking energy: -240.658 Base-Backbone interact. energy: -0.156 local terms energy: -272.847870 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -68.748 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: 191 Temperature: 1.000000 Total energy: -827.623335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.623335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.893334 (E_RNA) where: Base-Base interactions energy: -567.306 where: short stacking energy: -220.851 Base-Backbone interact. energy: -1.293 local terms energy: -260.294613 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -62.427 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -792.772119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.772119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.980056 (E_RNA) where: Base-Base interactions energy: -543.352 where: short stacking energy: -223.226 Base-Backbone interact. energy: -0.447 local terms energy: -249.180796 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -783.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.273262 (E_RNA) where: Base-Base interactions energy: -540.642 where: short stacking energy: -232.584 Base-Backbone interact. energy: -0.213 local terms energy: -243.418341 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -62.520 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -775.347699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.347699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.529040 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -211.057 Base-Backbone interact. energy: -1.809 local terms energy: -231.994274 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -757.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.518438 (E_RNA) where: Base-Base interactions energy: -531.008 where: short stacking energy: -218.757 Base-Backbone interact. energy: -1.053 local terms energy: -226.457922 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -683.241987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.241987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.667996 (E_RNA) where: Base-Base interactions energy: -468.186 where: short stacking energy: -186.370 Base-Backbone interact. energy: 0.231 local terms energy: -216.713745 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -48.724 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -664.347531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.347531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.285151 (E_RNA) where: Base-Base interactions energy: -462.761 where: short stacking energy: -173.819 Base-Backbone interact. energy: -2.136 local terms energy: -201.387818 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.386 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -589.073304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531924 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -151.793 Base-Backbone interact. energy: -1.393 local terms energy: -196.764606 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -880.638252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.638252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.977048 (E_RNA) where: Base-Base interactions energy: -605.065 where: short stacking energy: -256.904 Base-Backbone interact. energy: -0.638 local terms energy: -275.273984 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -72.121 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -849.365701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.365701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.884676 (E_RNA) where: Base-Base interactions energy: -602.447 where: short stacking energy: -247.394 Base-Backbone interact. energy: -1.171 local terms energy: -246.266788 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -833.828699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.828699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.926335 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -231.581 Base-Backbone interact. energy: -0.135 local terms energy: -254.037079 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -819.608875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.608875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.264132 (E_RNA) where: Base-Base interactions energy: -581.528 where: short stacking energy: -216.074 Base-Backbone interact. energy: 0.403 local terms energy: -239.139754 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -54.233 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -775.064894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.064894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.823277 (E_RNA) where: Base-Base interactions energy: -535.296 where: short stacking energy: -213.773 Base-Backbone interact. energy: -1.057 local terms energy: -239.471018 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -793.775379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.775379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.651154 (E_RNA) where: Base-Base interactions energy: -558.343 where: short stacking energy: -235.672 Base-Backbone interact. energy: -0.303 local terms energy: -237.005305 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 1.876 (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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -728.327842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.327842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.968156 (E_RNA) where: Base-Base interactions energy: -507.137 where: short stacking energy: -213.729 Base-Backbone interact. energy: -0.495 local terms energy: -222.336827 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -60.884 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -751.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.995981 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -211.437 Base-Backbone interact. energy: -0.697 local terms energy: -238.821225 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -60.165 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -668.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280950 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -176.146 Base-Backbone interact. energy: -1.980 local terms energy: -207.063553 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -44.308 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -581.839749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289615 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.745 local terms energy: -171.579724 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 8.450 (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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -886.031173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.031173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.820029 (E_RNA) where: Base-Base interactions energy: -595.299 where: short stacking energy: -253.205 Base-Backbone interact. energy: -0.954 local terms energy: -290.567597 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -80.760 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -859.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.889981 (E_RNA) where: Base-Base interactions energy: -594.765 where: short stacking energy: -238.662 Base-Backbone interact. energy: -0.840 local terms energy: -264.284617 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -850.999656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.999656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.435587 (E_RNA) where: Base-Base interactions energy: -603.226 where: short stacking energy: -232.410 Base-Backbone interact. energy: -1.093 local terms energy: -247.116598 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -66.012 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -841.260392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.260392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.004588 (E_RNA) where: Base-Base interactions energy: -577.411 where: short stacking energy: -227.292 Base-Backbone interact. energy: -0.478 local terms energy: -265.115595 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -788.622285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.622285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.696775 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.220 local terms energy: -240.378247 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -750.448598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.448598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.982513 (E_RNA) where: Base-Base interactions energy: -523.656 where: short stacking energy: -210.641 Base-Backbone interact. energy: 2.157 local terms energy: -229.483706 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -738.908953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.908953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.561162 (E_RNA) where: Base-Base interactions energy: -508.947 where: short stacking energy: -206.844 Base-Backbone interact. energy: -0.981 local terms energy: -229.633662 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -747.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.309806 (E_RNA) where: Base-Base interactions energy: -525.533 where: short stacking energy: -231.302 Base-Backbone interact. energy: 2.345 local terms energy: -225.121816 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -70.493 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -669.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.170885 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.402 local terms energy: -208.486425 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 3.168 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -591.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071290 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.683 local terms energy: -185.844284 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -896.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.863119 (E_RNA) where: Base-Base interactions energy: -623.021 where: short stacking energy: -255.411 Base-Backbone interact. energy: -1.540 local terms energy: -272.301945 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -67.630 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: 194 Temperature: 0.950000 Total energy: -883.361532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.361532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.751668 (E_RNA) where: Base-Base interactions energy: -616.794 where: short stacking energy: -255.760 Base-Backbone interact. energy: -1.064 local terms energy: -265.893804 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -860.222160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.222160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.666552 (E_RNA) where: Base-Base interactions energy: -587.007 where: short stacking energy: -244.037 Base-Backbone interact. energy: -0.883 local terms energy: -272.776200 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -837.431153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.431153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.847520 (E_RNA) where: Base-Base interactions energy: -570.340 where: short stacking energy: -227.464 Base-Backbone interact. energy: 0.070 local terms energy: -267.577720 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -793.165199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.003410 (E_RNA) where: Base-Base interactions energy: -552.465 where: short stacking energy: -225.436 Base-Backbone interact. energy: -0.638 local terms energy: -240.900913 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -755.960391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.960391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.901320 (E_RNA) where: Base-Base interactions energy: -538.625 where: short stacking energy: -219.504 Base-Backbone interact. energy: 0.847 local terms energy: -219.122841 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -64.416 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -770.436806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.436806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.536065 (E_RNA) where: Base-Base interactions energy: -537.383 where: short stacking energy: -219.882 Base-Backbone interact. energy: -0.393 local terms energy: -234.760892 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -60.140 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -715.137281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.510039 (E_RNA) where: Base-Base interactions energy: -484.212 where: short stacking energy: -203.697 Base-Backbone interact. energy: 0.069 local terms energy: -232.366910 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -654.544212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.544212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040837 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -178.696 Base-Backbone interact. energy: -2.084 local terms energy: -191.048559 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -42.140 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -601.326031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096338 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.258 local terms energy: -181.291986 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 10.770 (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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -885.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.188938 (E_RNA) where: Base-Base interactions energy: -595.490 where: short stacking energy: -239.890 Base-Backbone interact. energy: -1.132 local terms energy: -289.566794 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -71.605 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -896.638425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.638425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.993175 (E_RNA) where: Base-Base interactions energy: -621.932 where: short stacking energy: -257.252 Base-Backbone interact. energy: -0.548 local terms energy: -274.513344 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -74.169 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: 195 Temperature: 1.000000 Total energy: -862.675485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.675485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.427934 (E_RNA) where: Base-Base interactions energy: -592.136 where: short stacking energy: -238.067 Base-Backbone interact. energy: -3.272 local terms energy: -268.019318 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -834.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.090081 (E_RNA) where: Base-Base interactions energy: -586.680 where: short stacking energy: -249.316 Base-Backbone interact. energy: 0.572 local terms energy: -249.982299 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -75.541 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -803.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.028018 (E_RNA) where: Base-Base interactions energy: -544.692 where: short stacking energy: -216.903 Base-Backbone interact. energy: -0.390 local terms energy: -258.945711 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -70.847 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -785.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.974314 (E_RNA) where: Base-Base interactions energy: -525.220 where: short stacking energy: -219.668 Base-Backbone interact. energy: -1.013 local terms energy: -259.740969 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -68.979 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -726.825018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.825018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.467769 (E_RNA) where: Base-Base interactions energy: -508.030 where: short stacking energy: -185.589 Base-Backbone interact. energy: -1.376 local terms energy: -218.061677 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -51.944 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -733.149549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.149549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.222562 (E_RNA) where: Base-Base interactions energy: -514.040 where: short stacking energy: -196.020 Base-Backbone interact. energy: -1.092 local terms energy: -219.090835 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -54.919 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -677.552329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.552329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.564429 (E_RNA) where: Base-Base interactions energy: -479.196 where: short stacking energy: -182.785 Base-Backbone interact. energy: 0.019 local terms energy: -200.387179 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -602.654235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729925 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -172.801 Base-Backbone interact. energy: -1.047 local terms energy: -185.560099 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -884.619198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.619198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.007311 (E_RNA) where: Base-Base interactions energy: -612.180 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.435 local terms energy: -271.392223 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -864.591093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.591093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.906597 (E_RNA) where: Base-Base interactions energy: -603.040 where: short stacking energy: -242.058 Base-Backbone interact. energy: 0.893 local terms energy: -262.759627 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -72.777 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -860.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.700878 (E_RNA) where: Base-Base interactions energy: -597.624 where: short stacking energy: -241.361 Base-Backbone interact. energy: -0.224 local terms energy: -263.852690 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -825.724839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.724839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.793738 (E_RNA) where: Base-Base interactions energy: -589.376 where: short stacking energy: -241.214 Base-Backbone interact. energy: -0.711 local terms energy: -237.707017 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -61.679 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: 196 Temperature: 1.100000 Total energy: -794.181122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.181122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.034314 (E_RNA) where: Base-Base interactions energy: -551.384 where: short stacking energy: -236.929 Base-Backbone interact. energy: 0.626 local terms energy: -244.276496 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -68.233 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: 196 Temperature: 1.150000 Total energy: -792.388253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.388253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.092510 (E_RNA) where: Base-Base interactions energy: -554.073 where: short stacking energy: -221.402 Base-Backbone interact. energy: 5.567 local terms energy: -244.586522 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -754.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.086087 (E_RNA) where: Base-Base interactions energy: -515.883 where: short stacking energy: -206.189 Base-Backbone interact. energy: -0.941 local terms energy: -240.262007 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -723.256556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.256556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.907766 (E_RNA) where: Base-Base interactions energy: -517.716 where: short stacking energy: -209.582 Base-Backbone interact. energy: -1.181 local terms energy: -207.011011 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 2.651 (S_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: 196 Temperature: 1.300000 Total energy: -646.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407955 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.637 local terms energy: -226.276032 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -656.031964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.031964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.065131 (E_RNA) where: Base-Base interactions energy: -474.333 where: short stacking energy: -196.171 Base-Backbone interact. energy: -0.269 local terms energy: -184.463226 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 3.033 (S_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: 197 Temperature: 0.900000 Total energy: -900.759437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.759437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.160012 (E_RNA) where: Base-Base interactions energy: -622.398 where: short stacking energy: -259.885 Base-Backbone interact. energy: -1.129 local terms energy: -277.632597 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -861.905606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.784125 (E_RNA) where: Base-Base interactions energy: -584.972 where: short stacking energy: -239.867 Base-Backbone interact. energy: -0.811 local terms energy: -278.001302 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: 1.879 (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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -850.566385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.566385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.279539 (E_RNA) where: Base-Base interactions energy: -589.110 where: short stacking energy: -248.364 Base-Backbone interact. energy: -1.054 local terms energy: -261.115775 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -72.401 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -816.424051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.424051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.862731 (E_RNA) where: Base-Base interactions energy: -571.583 where: short stacking energy: -220.470 Base-Backbone interact. energy: -1.340 local terms energy: -244.939654 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -60.280 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -811.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.724779 (E_RNA) where: Base-Base interactions energy: -568.829 where: short stacking energy: -233.142 Base-Backbone interact. energy: 0.615 local terms energy: -244.510302 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -769.905255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.767625 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -221.280 Base-Backbone interact. energy: 2.271 local terms energy: -225.888893 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -62.806 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -767.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.679464 (E_RNA) where: Base-Base interactions energy: -532.821 where: short stacking energy: -199.882 Base-Backbone interact. energy: -0.255 local terms energy: -235.603112 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -59.000 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -715.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.168076 (E_RNA) where: Base-Base interactions energy: -484.704 where: short stacking energy: -195.952 Base-Backbone interact. energy: -0.912 local terms energy: -231.551881 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -62.751 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -643.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.583719 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -175.048 Base-Backbone interact. energy: 4.034 local terms energy: -220.637237 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -626.599200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.599200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.527316 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -156.692 Base-Backbone interact. energy: 1.122 local terms energy: -198.213606 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -37.675 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -883.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.250729 (E_RNA) where: Base-Base interactions energy: -610.842 where: short stacking energy: -252.526 Base-Backbone interact. energy: -2.380 local terms energy: -271.027991 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -861.776105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.776105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.237131 (E_RNA) where: Base-Base interactions energy: -583.516 where: short stacking energy: -226.043 Base-Backbone interact. energy: -0.800 local terms energy: -277.921773 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -851.775659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.775659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.716048 (E_RNA) where: Base-Base interactions energy: -579.294 where: short stacking energy: -239.111 Base-Backbone interact. energy: -0.513 local terms energy: -272.909233 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -70.318 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -818.243433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.243433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.666138 (E_RNA) where: Base-Base interactions energy: -574.546 where: short stacking energy: -237.116 Base-Backbone interact. energy: -1.442 local terms energy: -242.677292 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -789.710036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.908850 (E_RNA) where: Base-Base interactions energy: -536.520 where: short stacking energy: -223.864 Base-Backbone interact. energy: 2.196 local terms energy: -258.585762 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -66.188 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -736.723094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.723094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.545590 (E_RNA) where: Base-Base interactions energy: -505.780 where: short stacking energy: -210.266 Base-Backbone interact. energy: -1.980 local terms energy: -229.785123 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -747.818813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.120873 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -218.791 Base-Backbone interact. energy: -1.216 local terms energy: -227.211461 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -730.592538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.592538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.770428 (E_RNA) where: Base-Base interactions energy: -498.310 where: short stacking energy: -192.169 Base-Backbone interact. energy: -1.848 local terms energy: -232.256944 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -627.078031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.078031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.359889 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -162.778 Base-Backbone interact. energy: 3.285 local terms energy: -221.427840 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -614.417443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.389389 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -163.225 Base-Backbone interact. energy: 0.307 local terms energy: -171.910335 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -887.929334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.929334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285447 (E_RNA) where: Base-Base interactions energy: -611.802 where: short stacking energy: -244.120 Base-Backbone interact. energy: -1.948 local terms energy: -275.569809 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -855.649641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.649641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.222450 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -254.558 Base-Backbone interact. energy: -0.492 local terms energy: -258.121127 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -72.675 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -838.781050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.781050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.052656 (E_RNA) where: Base-Base interactions energy: -591.090 where: short stacking energy: -257.166 Base-Backbone interact. energy: -0.718 local terms energy: -249.244494 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -72.013 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -818.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.032303 (E_RNA) where: Base-Base interactions energy: -544.551 where: short stacking energy: -233.431 Base-Backbone interact. energy: -0.301 local terms energy: -274.180910 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -71.332 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -820.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.542609 (E_RNA) where: Base-Base interactions energy: -572.358 where: short stacking energy: -237.385 Base-Backbone interact. energy: 0.035 local terms energy: -249.219902 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -746.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.335562 (E_RNA) where: Base-Base interactions energy: -527.001 where: short stacking energy: -219.765 Base-Backbone interact. energy: -0.243 local terms energy: -220.091379 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -738.739783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.739783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.850649 (E_RNA) where: Base-Base interactions energy: -517.900 where: short stacking energy: -215.050 Base-Backbone interact. energy: -0.344 local terms energy: -221.607292 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -59.082 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -746.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.385221 (E_RNA) where: Base-Base interactions energy: -534.957 where: short stacking energy: -213.318 Base-Backbone interact. energy: -0.880 local terms energy: -211.548502 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -60.862 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -600.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211392 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.189 local terms energy: -180.539181 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -635.254460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.254460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.748853 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -167.239 Base-Backbone interact. energy: -1.288 local terms energy: -211.056185 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 6.494 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -902.893387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.893387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.389094 (E_RNA) where: Base-Base interactions energy: -614.910 where: short stacking energy: -259.578 Base-Backbone interact. energy: -1.200 local terms energy: -287.279304 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -76.439 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -871.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.873250 (E_RNA) where: Base-Base interactions energy: -598.690 where: short stacking energy: -259.876 Base-Backbone interact. energy: -1.011 local terms energy: -273.171796 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -827.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.880333 (E_RNA) where: Base-Base interactions energy: -560.949 where: short stacking energy: -235.804 Base-Backbone interact. energy: -1.002 local terms energy: -265.928883 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -801.963035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.963035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.978540 (E_RNA) where: Base-Base interactions energy: -556.851 where: short stacking energy: -235.011 Base-Backbone interact. energy: 0.909 local terms energy: -249.036437 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -813.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.420273 (E_RNA) where: Base-Base interactions energy: -566.088 where: short stacking energy: -238.853 Base-Backbone interact. energy: 0.890 local terms energy: -249.222245 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -67.979 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -780.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.631477 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -216.589 Base-Backbone interact. energy: 1.151 local terms energy: -237.323626 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -64.745 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -738.821443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.821443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.678570 (E_RNA) where: Base-Base interactions energy: -511.182 where: short stacking energy: -195.489 Base-Backbone interact. energy: -0.562 local terms energy: -227.934970 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -61.955 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -713.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.589555 (E_RNA) where: Base-Base interactions energy: -504.963 where: short stacking energy: -186.742 Base-Backbone interact. energy: -0.858 local terms energy: -207.768432 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -656.647949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.647949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.302216 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -188.061 Base-Backbone interact. energy: 0.592 local terms energy: -212.386638 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -53.042 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: 200 Temperature: 1.350000 Total energy: -599.474858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593281 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -163.394 Base-Backbone interact. energy: -1.037 local terms energy: -173.132357 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 5.118 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -901.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.553773 (E_RNA) where: Base-Base interactions energy: -621.950 where: short stacking energy: -249.837 Base-Backbone interact. energy: -0.151 local terms energy: -279.452086 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -855.241217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.241217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.545300 (E_RNA) where: Base-Base interactions energy: -584.781 where: short stacking energy: -263.814 Base-Backbone interact. energy: -1.894 local terms energy: -270.870677 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -843.219809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.219809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.844715 (E_RNA) where: Base-Base interactions energy: -575.137 where: short stacking energy: -226.501 Base-Backbone interact. energy: -0.342 local terms energy: -268.366043 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -832.300529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.300529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.629273 (E_RNA) where: Base-Base interactions energy: -553.864 where: short stacking energy: -217.150 Base-Backbone interact. energy: -0.367 local terms energy: -280.398171 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -826.194279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.194279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.545588 (E_RNA) where: Base-Base interactions energy: -557.783 where: short stacking energy: -235.808 Base-Backbone interact. energy: 1.707 local terms energy: -270.469287 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -765.144599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.144599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.267722 (E_RNA) where: Base-Base interactions energy: -533.157 where: short stacking energy: -209.658 Base-Backbone interact. energy: -0.744 local terms energy: -232.366216 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -64.200 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -737.956753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.956753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.347833 (E_RNA) where: Base-Base interactions energy: -510.105 where: short stacking energy: -220.494 Base-Backbone interact. energy: -0.490 local terms energy: -228.752426 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -721.094601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.094601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.158087 (E_RNA) where: Base-Base interactions energy: -497.916 where: short stacking energy: -201.463 Base-Backbone interact. energy: 1.415 local terms energy: -225.656927 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -655.550214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.550214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.579232 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -175.298 Base-Backbone interact. energy: -1.305 local terms energy: -203.563009 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 3.029 (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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -546.162186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802062 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.623 local terms energy: -181.664992 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 8.640 (S_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: 202 Temperature: 0.900000 Total energy: -908.622341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.622341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.018128 (E_RNA) where: Base-Base interactions energy: -641.634 where: short stacking energy: -261.377 Base-Backbone interact. energy: -0.082 local terms energy: -267.301880 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -74.880 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -865.479100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.479100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.194416 (E_RNA) where: Base-Base interactions energy: -593.256 where: short stacking energy: -258.016 Base-Backbone interact. energy: 0.457 local terms energy: -273.396006 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -76.369 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -857.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.692165 (E_RNA) where: Base-Base interactions energy: -591.683 where: short stacking energy: -249.048 Base-Backbone interact. energy: 0.402 local terms energy: -268.411825 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -75.527 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -839.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.731435 (E_RNA) where: Base-Base interactions energy: -577.440 where: short stacking energy: -252.489 Base-Backbone interact. energy: -1.947 local terms energy: -261.344671 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -70.036 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -811.500202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.500202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.338496 (E_RNA) where: Base-Base interactions energy: -558.484 where: short stacking energy: -232.121 Base-Backbone interact. energy: 1.128 local terms energy: -254.982515 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -777.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.802705 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -224.421 Base-Backbone interact. energy: -0.129 local terms energy: -241.801701 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -64.924 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -753.096698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.901613 (E_RNA) where: Base-Base interactions energy: -524.154 where: short stacking energy: -210.814 Base-Backbone interact. energy: -1.208 local terms energy: -228.539563 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -66.854 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -680.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.621739 (E_RNA) where: Base-Base interactions energy: -471.110 where: short stacking energy: -173.147 Base-Backbone interact. energy: 0.091 local terms energy: -209.602528 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -45.771 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -659.433449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.433449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.957372 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -180.115 Base-Backbone interact. energy: -0.536 local terms energy: -194.946593 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -39.816 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -600.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594577 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.609 local terms energy: -175.013312 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -33.071 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -898.582257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.582257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.100677 (E_RNA) where: Base-Base interactions energy: -632.117 where: short stacking energy: -263.814 Base-Backbone interact. energy: -2.264 local terms energy: -264.719986 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -858.326473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.326473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.065878 (E_RNA) where: Base-Base interactions energy: -591.653 where: short stacking energy: -247.051 Base-Backbone interact. energy: -0.956 local terms energy: -268.457494 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -74.810 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) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -828.215654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.215654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.974681 (E_RNA) where: Base-Base interactions energy: -574.842 where: short stacking energy: -232.196 Base-Backbone interact. energy: -0.590 local terms energy: -253.542376 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -65.444 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -830.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.044766 (E_RNA) where: Base-Base interactions energy: -600.210 where: short stacking energy: -236.068 Base-Backbone interact. energy: -0.599 local terms energy: -231.749065 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -801.226204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.226204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.037195 (E_RNA) where: Base-Base interactions energy: -557.570 where: short stacking energy: -214.646 Base-Backbone interact. energy: -2.629 local terms energy: -241.838544 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -782.902439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.902439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186730 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -214.949 Base-Backbone interact. energy: -0.180 local terms energy: -236.195755 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -768.967924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.967924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.754851 (E_RNA) where: Base-Base interactions energy: -543.031 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.779 local terms energy: -225.944679 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -64.261 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -711.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.962149 (E_RNA) where: Base-Base interactions energy: -491.866 where: short stacking energy: -192.969 Base-Backbone interact. energy: 0.323 local terms energy: -220.419176 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -51.434 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -663.151910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.151910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.745008 (E_RNA) where: Base-Base interactions energy: -451.895 where: short stacking energy: -190.939 Base-Backbone interact. energy: -1.378 local terms energy: -212.472148 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -582.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992055 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.586 local terms energy: -197.631865 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -866.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.529236 (E_RNA) where: Base-Base interactions energy: -592.610 where: short stacking energy: -262.929 Base-Backbone interact. energy: 1.301 local terms energy: -277.220790 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -877.402824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.402824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.065531 (E_RNA) where: Base-Base interactions energy: -584.636 where: short stacking energy: -255.060 Base-Backbone interact. energy: -0.457 local terms energy: -292.973312 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -81.359 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -858.342856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.342856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.613356 (E_RNA) where: Base-Base interactions energy: -593.516 where: short stacking energy: -230.816 Base-Backbone interact. energy: -0.780 local terms energy: -265.317584 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -70.127 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -823.324926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.324926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.617646 (E_RNA) where: Base-Base interactions energy: -571.046 where: short stacking energy: -237.867 Base-Backbone interact. energy: -1.021 local terms energy: -251.550041 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -805.812154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.812154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.079622 (E_RNA) where: Base-Base interactions energy: -543.606 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.837 local terms energy: -261.635942 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -769.697270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.697270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.977523 (E_RNA) where: Base-Base interactions energy: -527.410 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.218 local terms energy: -243.349122 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -723.569900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.569900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.866551 (E_RNA) where: Base-Base interactions energy: -487.936 where: short stacking energy: -187.782 Base-Backbone interact. energy: 0.034 local terms energy: -236.964172 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -61.015 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -731.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.411461 (E_RNA) where: Base-Base interactions energy: -522.399 where: short stacking energy: -198.777 Base-Backbone interact. energy: -1.326 local terms energy: -208.686274 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -59.636 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -618.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.206709 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -161.727 Base-Backbone interact. energy: -1.673 local terms energy: -181.465209 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -654.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.558954 (E_RNA) where: Base-Base interactions energy: -451.389 where: short stacking energy: -164.695 Base-Backbone interact. energy: -1.471 local terms energy: -205.699023 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -900.483656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.613360 (E_RNA) where: Base-Base interactions energy: -614.912 where: short stacking energy: -271.242 Base-Backbone interact. energy: -0.278 local terms energy: -287.424151 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -79.585 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -864.173738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.173738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.424731 (E_RNA) where: Base-Base interactions energy: -614.379 where: short stacking energy: -244.054 Base-Backbone interact. energy: -0.730 local terms energy: -249.315613 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -865.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402861 (E_RNA) where: Base-Base interactions energy: -589.420 where: short stacking energy: -243.330 Base-Backbone interact. energy: 0.417 local terms energy: -277.399829 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -65.988 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -817.445291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.445291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.767129 (E_RNA) where: Base-Base interactions energy: -561.399 where: short stacking energy: -236.404 Base-Backbone interact. energy: -0.254 local terms energy: -256.114127 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -816.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.801079 (E_RNA) where: Base-Base interactions energy: -560.737 where: short stacking energy: -229.975 Base-Backbone interact. energy: -0.397 local terms energy: -255.666899 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -782.178131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.178131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.646829 (E_RNA) where: Base-Base interactions energy: -541.750 where: short stacking energy: -229.894 Base-Backbone interact. energy: -0.297 local terms energy: -240.599886 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -58.002 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -722.668908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.668908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.683148 (E_RNA) where: Base-Base interactions energy: -505.018 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.782 local terms energy: -217.882971 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -56.970 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -721.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.365321 (E_RNA) where: Base-Base interactions energy: -504.477 where: short stacking energy: -189.529 Base-Backbone interact. energy: -0.240 local terms energy: -217.648357 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -627.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.960384 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -169.276 Base-Backbone interact. energy: 0.331 local terms energy: -184.779623 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 5.468 (S_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: 205 Temperature: 1.350000 Total energy: -586.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201765 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -154.204 Base-Backbone interact. energy: 1.361 local terms energy: -159.588790 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -868.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.873180 (E_RNA) where: Base-Base interactions energy: -584.078 where: short stacking energy: -242.653 Base-Backbone interact. energy: -1.048 local terms energy: -284.747442 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -72.624 Dist. restrs. and SS energy: 0.962 (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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -857.889495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.889495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.424555 (E_RNA) where: Base-Base interactions energy: -591.110 where: short stacking energy: -249.731 Base-Backbone interact. energy: -0.133 local terms energy: -267.181186 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -73.900 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -835.420032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.420032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.875326 (E_RNA) where: Base-Base interactions energy: -574.656 where: short stacking energy: -238.166 Base-Backbone interact. energy: -0.267 local terms energy: -260.952312 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -827.152537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.152537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.732942 (E_RNA) where: Base-Base interactions energy: -567.091 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.219 local terms energy: -260.705508 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -797.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.434404 (E_RNA) where: Base-Base interactions energy: -560.106 where: short stacking energy: -211.929 Base-Backbone interact. energy: -1.026 local terms energy: -238.302191 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -64.437 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -787.846571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.846571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.223883 (E_RNA) where: Base-Base interactions energy: -548.711 where: short stacking energy: -215.720 Base-Backbone interact. energy: -1.574 local terms energy: -238.938589 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -65.792 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -758.260545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.260545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.185053 (E_RNA) where: Base-Base interactions energy: -529.694 where: short stacking energy: -207.518 Base-Backbone interact. energy: 0.245 local terms energy: -229.735908 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -57.645 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -711.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.752084 (E_RNA) where: Base-Base interactions energy: -497.802 where: short stacking energy: -204.512 Base-Backbone interact. energy: 0.608 local terms energy: -215.557937 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.428 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -645.975877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.975877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.436521 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -165.136 Base-Backbone interact. energy: 0.513 local terms energy: -196.560552 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -619.111205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.111205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.810523 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -176.262 Base-Backbone interact. energy: 0.475 local terms energy: -204.520539 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -886.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.250241 (E_RNA) where: Base-Base interactions energy: -606.328 where: short stacking energy: -255.198 Base-Backbone interact. energy: -0.402 local terms energy: -281.520493 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -876.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.387272 (E_RNA) where: Base-Base interactions energy: -604.398 where: short stacking energy: -269.672 Base-Backbone interact. energy: -1.322 local terms energy: -270.667039 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -853.737040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.737040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.180475 (E_RNA) where: Base-Base interactions energy: -582.775 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.858 local terms energy: -271.579338 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -838.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.674533 (E_RNA) where: Base-Base interactions energy: -580.334 where: short stacking energy: -234.507 Base-Backbone interact. energy: -0.114 local terms energy: -258.227070 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -66.594 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -796.198502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.198502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.198504 (E_RNA) where: Base-Base interactions energy: -537.416 where: short stacking energy: -215.165 Base-Backbone interact. energy: -0.349 local terms energy: -259.434136 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -71.893 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -771.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.649864 (E_RNA) where: Base-Base interactions energy: -550.775 where: short stacking energy: -217.160 Base-Backbone interact. energy: -0.481 local terms energy: -220.394549 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -752.334010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.334010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.246849 (E_RNA) where: Base-Base interactions energy: -515.115 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.056 local terms energy: -238.075821 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -69.370 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -712.348516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.348516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.979360 (E_RNA) where: Base-Base interactions energy: -510.592 where: short stacking energy: -197.646 Base-Backbone interact. energy: 1.376 local terms energy: -203.763335 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -53.065 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -651.362216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.362216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481076 (E_RNA) where: Base-Base interactions energy: -458.790 where: short stacking energy: -174.638 Base-Backbone interact. energy: -1.284 local terms energy: -197.407133 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -611.846170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.846170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349800 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.771 local terms energy: -183.860377 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -898.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.311296 (E_RNA) where: Base-Base interactions energy: -625.860 where: short stacking energy: -274.408 Base-Backbone interact. energy: 1.569 local terms energy: -276.020800 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -81.698 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -867.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.345852 (E_RNA) where: Base-Base interactions energy: -591.073 where: short stacking energy: -248.766 Base-Backbone interact. energy: -0.665 local terms energy: -276.607560 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -78.790 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -832.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.708330 (E_RNA) where: Base-Base interactions energy: -586.113 where: short stacking energy: -233.357 Base-Backbone interact. energy: -0.646 local terms energy: -246.950016 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -61.010 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -839.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.001596 (E_RNA) where: Base-Base interactions energy: -568.344 where: short stacking energy: -243.579 Base-Backbone interact. energy: -0.319 local terms energy: -271.338512 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -788.641376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.084806 (E_RNA) where: Base-Base interactions energy: -550.714 where: short stacking energy: -215.242 Base-Backbone interact. energy: -1.149 local terms energy: -237.221515 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -70.782 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -786.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.063920 (E_RNA) where: Base-Base interactions energy: -556.147 where: short stacking energy: -216.852 Base-Backbone interact. energy: -0.239 local terms energy: -233.677527 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: 3.651 (S_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: 208 Temperature: 1.200000 Total energy: -738.305939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.305939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.983460 (E_RNA) where: Base-Base interactions energy: -515.880 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.169 local terms energy: -223.934352 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -54.287 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -743.608874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.608874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.277743 (E_RNA) where: Base-Base interactions energy: -518.972 where: short stacking energy: -199.829 Base-Backbone interact. energy: 0.071 local terms energy: -225.376682 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.601 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -638.823545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.823545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.686639 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.074 local terms energy: -207.922676 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -616.706357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.706357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.554303 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -156.804 Base-Backbone interact. energy: -1.476 local terms energy: -206.737810 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -890.908050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.908050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.835143 (E_RNA) where: Base-Base interactions energy: -603.280 where: short stacking energy: -257.163 Base-Backbone interact. energy: -1.826 local terms energy: -287.729645 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -74.165 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -877.897826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.897826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.534382 (E_RNA) where: Base-Base interactions energy: -597.095 where: short stacking energy: -258.905 Base-Backbone interact. energy: -0.948 local terms energy: -281.491669 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -76.127 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -845.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.783481 (E_RNA) where: Base-Base interactions energy: -589.809 where: short stacking energy: -249.083 Base-Backbone interact. energy: 0.046 local terms energy: -256.020575 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -68.158 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -809.428271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.428271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.348647 (E_RNA) where: Base-Base interactions energy: -553.574 where: short stacking energy: -232.795 Base-Backbone interact. energy: 1.468 local terms energy: -258.242703 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -72.982 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -767.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.091131 (E_RNA) where: Base-Base interactions energy: -525.544 where: short stacking energy: -216.405 Base-Backbone interact. energy: -1.747 local terms energy: -240.800449 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -760.505632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.505632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.629779 (E_RNA) where: Base-Base interactions energy: -525.923 where: short stacking energy: -225.706 Base-Backbone interact. energy: 1.648 local terms energy: -237.355357 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -61.488 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -734.733074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.733074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.568217 (E_RNA) where: Base-Base interactions energy: -502.558 where: short stacking energy: -207.179 Base-Backbone interact. energy: 5.091 local terms energy: -238.101733 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -56.038 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -722.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.569287 (E_RNA) where: Base-Base interactions energy: -489.509 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.513 local terms energy: -232.547377 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -653.567437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.567437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.983528 (E_RNA) where: Base-Base interactions energy: -464.183 where: short stacking energy: -179.926 Base-Backbone interact. energy: -1.036 local terms energy: -191.764781 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -608.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.635379 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -147.377 Base-Backbone interact. energy: -1.024 local terms energy: -190.362270 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -902.063563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.063563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.767795 (E_RNA) where: Base-Base interactions energy: -619.616 where: short stacking energy: -267.262 Base-Backbone interact. energy: 0.189 local terms energy: -283.340887 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -76.068 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -874.473253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.473253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.723822 (E_RNA) where: Base-Base interactions energy: -596.192 where: short stacking energy: -240.993 Base-Backbone interact. energy: -0.467 local terms energy: -278.064548 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -822.840616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.840616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.721135 (E_RNA) where: Base-Base interactions energy: -573.240 where: short stacking energy: -229.869 Base-Backbone interact. energy: -0.209 local terms energy: -250.272115 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -60.484 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -801.965356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.965356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.318652 (E_RNA) where: Base-Base interactions energy: -552.075 where: short stacking energy: -222.566 Base-Backbone interact. energy: -1.052 local terms energy: -249.191287 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -785.810745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.810745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.635610 (E_RNA) where: Base-Base interactions energy: -543.308 where: short stacking energy: -212.965 Base-Backbone interact. energy: -1.791 local terms energy: -241.536358 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -61.235 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -755.531260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.531260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.949065 (E_RNA) where: Base-Base interactions energy: -515.080 where: short stacking energy: -200.154 Base-Backbone interact. energy: -0.560 local terms energy: -240.309123 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -734.222816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.222816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.188778 (E_RNA) where: Base-Base interactions energy: -515.404 where: short stacking energy: -190.285 Base-Backbone interact. energy: 0.785 local terms energy: -222.036383 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -722.579011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.579011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.684308 (E_RNA) where: Base-Base interactions energy: -506.401 where: short stacking energy: -204.715 Base-Backbone interact. energy: 0.990 local terms energy: -218.273553 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -639.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.292294 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -183.770 Base-Backbone interact. energy: 0.073 local terms energy: -184.926882 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -634.400151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.400151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.785440 (E_RNA) where: Base-Base interactions energy: -454.990 where: short stacking energy: -163.401 Base-Backbone interact. energy: 2.920 local terms energy: -188.715157 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -882.391166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.391166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.957394 (E_RNA) where: Base-Base interactions energy: -601.192 where: short stacking energy: -258.834 Base-Backbone interact. energy: 0.510 local terms energy: -282.274854 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -78.325 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: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -892.021882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.021882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.581987 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -259.353 Base-Backbone interact. energy: -0.879 local terms energy: -282.451441 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -78.124 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -835.719555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.719555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.261390 (E_RNA) where: Base-Base interactions energy: -576.947 where: short stacking energy: -239.594 Base-Backbone interact. energy: 1.130 local terms energy: -260.443945 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -64.753 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -796.555248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.555248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.339753 (E_RNA) where: Base-Base interactions energy: -555.830 where: short stacking energy: -230.638 Base-Backbone interact. energy: -1.541 local terms energy: -239.968716 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -65.550 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -796.900797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.900797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.781205 (E_RNA) where: Base-Base interactions energy: -552.136 where: short stacking energy: -218.836 Base-Backbone interact. energy: 0.709 local terms energy: -246.353869 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -56.413 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -759.846046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.413431 (E_RNA) where: Base-Base interactions energy: -544.747 where: short stacking energy: -207.746 Base-Backbone interact. energy: -0.452 local terms energy: -215.215187 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -56.363 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -752.073227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.909822 (E_RNA) where: Base-Base interactions energy: -519.418 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.569 local terms energy: -232.922910 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -65.448 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -705.535069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.976922 (E_RNA) where: Base-Base interactions energy: -474.158 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.980 local terms energy: -230.838927 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -53.054 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -621.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.095199 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -166.894 Base-Backbone interact. energy: 0.857 local terms energy: -175.741225 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -39.108 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -646.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.090627 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.613 local terms energy: -201.516179 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -890.335096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.335096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.181303 (E_RNA) where: Base-Base interactions energy: -608.075 where: short stacking energy: -262.206 Base-Backbone interact. energy: -0.259 local terms energy: -282.847903 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -77.046 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -875.081487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.081487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.545783 (E_RNA) where: Base-Base interactions energy: -605.918 where: short stacking energy: -249.918 Base-Backbone interact. energy: -1.743 local terms energy: -267.884474 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -71.196 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -833.885544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.885544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.308622 (E_RNA) where: Base-Base interactions energy: -565.052 where: short stacking energy: -238.090 Base-Backbone interact. energy: -1.184 local terms energy: -270.072647 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 2.423 (S_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: -793.425952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.425952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.012346 (E_RNA) where: Base-Base interactions energy: -544.863 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.968 local terms energy: -248.181358 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -60.124 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -807.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.865985 (E_RNA) where: Base-Base interactions energy: -557.518 where: short stacking energy: -230.526 Base-Backbone interact. energy: 0.420 local terms energy: -250.767587 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -767.295401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.295401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.726879 (E_RNA) where: Base-Base interactions energy: -536.136 where: short stacking energy: -214.924 Base-Backbone interact. energy: -1.029 local terms energy: -230.561288 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -749.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.578681 (E_RNA) where: Base-Base interactions energy: -522.812 where: short stacking energy: -202.705 Base-Backbone interact. energy: -0.809 local terms energy: -227.957493 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -63.730 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -724.627806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.627806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.273635 (E_RNA) where: Base-Base interactions energy: -505.649 where: short stacking energy: -200.162 Base-Backbone interact. energy: 0.051 local terms energy: -219.675144 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -58.006 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -620.067834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.067834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.862328 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -162.628 Base-Backbone interact. energy: 0.183 local terms energy: -184.607895 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -36.996 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -624.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.652638 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.221 local terms energy: -179.475797 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 2.273 (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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -881.953162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.953162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.193869 (E_RNA) where: Base-Base interactions energy: -615.301 where: short stacking energy: -265.971 Base-Backbone interact. energy: -0.223 local terms energy: -266.670492 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -858.509567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.509567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.993050 (E_RNA) where: Base-Base interactions energy: -587.653 where: short stacking energy: -246.652 Base-Backbone interact. energy: -0.170 local terms energy: -271.170028 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -852.267930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.267930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.784143 (E_RNA) where: Base-Base interactions energy: -593.887 where: short stacking energy: -247.077 Base-Backbone interact. energy: -0.422 local terms energy: -258.475265 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -67.077 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -785.005745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.005745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.109682 (E_RNA) where: Base-Base interactions energy: -532.723 where: short stacking energy: -222.705 Base-Backbone interact. energy: -1.108 local terms energy: -252.278770 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -66.032 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -766.711321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.479307 (E_RNA) where: Base-Base interactions energy: -547.717 where: short stacking energy: -204.344 Base-Backbone interact. energy: -1.862 local terms energy: -218.899746 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -759.901013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.901013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.810782 (E_RNA) where: Base-Base interactions energy: -514.796 where: short stacking energy: -208.237 Base-Backbone interact. energy: -0.371 local terms energy: -245.643265 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -50.349 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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -771.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.430229 (E_RNA) where: Base-Base interactions energy: -536.018 where: short stacking energy: -225.846 Base-Backbone interact. energy: 0.755 local terms energy: -237.166977 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -65.466 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -682.293909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.293909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021301 (E_RNA) where: Base-Base interactions energy: -466.132 where: short stacking energy: -181.046 Base-Backbone interact. energy: -0.785 local terms energy: -217.103649 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 1.727 (S_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: 213 Temperature: 1.300000 Total energy: -646.636986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.636986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.178094 (E_RNA) where: Base-Base interactions energy: -454.408 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.435 local terms energy: -195.335102 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -658.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791123 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -177.304 Base-Backbone interact. energy: 3.060 local terms energy: -217.706759 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -893.934577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.934577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.061831 (E_RNA) where: Base-Base interactions energy: -616.087 where: short stacking energy: -266.021 Base-Backbone interact. energy: -1.198 local terms energy: -276.776203 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -855.325286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.325286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.218426 (E_RNA) where: Base-Base interactions energy: -595.575 where: short stacking energy: -237.422 Base-Backbone interact. energy: -1.239 local terms energy: -259.404716 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -61.269 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -845.643630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.183147 (E_RNA) where: Base-Base interactions energy: -582.490 where: short stacking energy: -235.782 Base-Backbone interact. energy: -0.611 local terms energy: -264.082034 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -804.790480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.790480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.518171 (E_RNA) where: Base-Base interactions energy: -548.515 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.389 local terms energy: -256.614460 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -68.174 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: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -796.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.017273 (E_RNA) where: Base-Base interactions energy: -547.500 where: short stacking energy: -225.801 Base-Backbone interact. energy: -0.420 local terms energy: -250.097727 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -66.247 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -757.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.901966 (E_RNA) where: Base-Base interactions energy: -529.882 where: short stacking energy: -223.406 Base-Backbone interact. energy: -1.173 local terms energy: -227.846870 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -63.810 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -736.800453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.800453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.901980 (E_RNA) where: Base-Base interactions energy: -514.659 where: short stacking energy: -198.655 Base-Backbone interact. energy: -1.256 local terms energy: -222.986596 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -52.216 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -676.671678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.671678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.611022 (E_RNA) where: Base-Base interactions energy: -478.840 where: short stacking energy: -192.368 Base-Backbone interact. energy: -0.122 local terms energy: -199.649380 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 1.939 (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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -646.968493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.968493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398537 (E_RNA) where: Base-Base interactions energy: -466.052 where: short stacking energy: -178.881 Base-Backbone interact. energy: 1.213 local terms energy: -187.559033 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -651.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.034071 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.350 local terms energy: -202.626198 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -46.140 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -886.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.697949 (E_RNA) where: Base-Base interactions energy: -597.448 where: short stacking energy: -259.912 Base-Backbone interact. energy: -0.526 local terms energy: -289.723196 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -73.563 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -868.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.612546 (E_RNA) where: Base-Base interactions energy: -606.755 where: short stacking energy: -244.869 Base-Backbone interact. energy: -0.308 local terms energy: -261.549586 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -67.462 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -866.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.189435 (E_RNA) where: Base-Base interactions energy: -614.903 where: short stacking energy: -251.998 Base-Backbone interact. energy: -0.299 local terms energy: -251.987090 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -815.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.315672 (E_RNA) where: Base-Base interactions energy: -558.584 where: short stacking energy: -228.231 Base-Backbone interact. energy: 0.353 local terms energy: -259.085322 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -61.760 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -793.384158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.384158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.780153 (E_RNA) where: Base-Base interactions energy: -545.165 where: short stacking energy: -232.224 Base-Backbone interact. energy: -0.628 local terms energy: -248.987418 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -761.161735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.161735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.502293 (E_RNA) where: Base-Base interactions energy: -521.141 where: short stacking energy: -206.026 Base-Backbone interact. energy: -0.466 local terms energy: -239.895870 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -744.463888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.463888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.185283 (E_RNA) where: Base-Base interactions energy: -524.273 where: short stacking energy: -205.843 Base-Backbone interact. energy: -0.640 local terms energy: -220.273093 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -666.932857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.932857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.407370 (E_RNA) where: Base-Base interactions energy: -467.129 where: short stacking energy: -180.524 Base-Backbone interact. energy: -1.100 local terms energy: -203.178348 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 4.475 (S_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: 215 Temperature: 1.300000 Total energy: -660.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.475077 (E_RNA) where: Base-Base interactions energy: -452.151 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.239 local terms energy: -211.085618 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -671.312523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.312523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.457656 (E_RNA) where: Base-Base interactions energy: -478.417 where: short stacking energy: -196.253 Base-Backbone interact. energy: -0.881 local terms energy: -195.159447 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -867.519141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.519141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.206947 (E_RNA) where: Base-Base interactions energy: -590.782 where: short stacking energy: -228.463 Base-Backbone interact. energy: 2.047 local terms energy: -279.472116 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -66.452 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -859.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.710093 (E_RNA) where: Base-Base interactions energy: -601.006 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.453 local terms energy: -258.250460 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -63.596 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -856.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.403758 (E_RNA) where: Base-Base interactions energy: -597.246 where: short stacking energy: -236.600 Base-Backbone interact. energy: -1.031 local terms energy: -259.126910 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -66.424 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -819.923497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.923497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.246233 (E_RNA) where: Base-Base interactions energy: -567.423 where: short stacking energy: -223.904 Base-Backbone interact. energy: -0.817 local terms energy: -252.006201 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -758.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.749071 (E_RNA) where: Base-Base interactions energy: -519.390 where: short stacking energy: -209.932 Base-Backbone interact. energy: -0.669 local terms energy: -238.690327 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -784.427489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.427489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.749103 (E_RNA) where: Base-Base interactions energy: -530.902 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.396 local terms energy: -255.450678 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -691.303471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.366573 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -191.576 Base-Backbone interact. energy: -0.246 local terms energy: -229.748090 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -52.004 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -734.116367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.057645 (E_RNA) where: Base-Base interactions energy: -513.889 where: short stacking energy: -209.582 Base-Backbone interact. energy: -0.859 local terms energy: -220.309945 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -58.512 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -682.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.457433 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -198.024 Base-Backbone interact. energy: 5.319 local terms energy: -203.509237 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -648.815119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.815119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.894248 (E_RNA) where: Base-Base interactions energy: -475.808 where: short stacking energy: -179.687 Base-Backbone interact. energy: 2.174 local terms energy: -176.260335 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -51.657 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -881.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.296699 (E_RNA) where: Base-Base interactions energy: -605.077 where: short stacking energy: -241.771 Base-Backbone interact. energy: -2.628 local terms energy: -274.591850 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -67.742 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -854.534232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.534232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.965433 (E_RNA) where: Base-Base interactions energy: -578.994 where: short stacking energy: -228.737 Base-Backbone interact. energy: -0.705 local terms energy: -275.266238 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -67.597 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -849.880192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.880192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.253263 (E_RNA) where: Base-Base interactions energy: -590.254 where: short stacking energy: -234.979 Base-Backbone interact. energy: -0.187 local terms energy: -260.813045 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -818.193589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.193589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.925509 (E_RNA) where: Base-Base interactions energy: -563.176 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.485 local terms energy: -255.264458 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -68.198 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -776.992593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.812031 (E_RNA) where: Base-Base interactions energy: -528.317 where: short stacking energy: -197.272 Base-Backbone interact. energy: 0.551 local terms energy: -250.045939 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -781.670424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.670424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.417306 (E_RNA) where: Base-Base interactions energy: -523.853 where: short stacking energy: -202.567 Base-Backbone interact. energy: -0.983 local terms energy: -257.580545 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -65.853 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -695.730671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.730671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.834227 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -198.967 Base-Backbone interact. energy: -0.693 local terms energy: -218.298060 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 6.104 (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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -689.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.423300 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -183.029 Base-Backbone interact. energy: 1.142 local terms energy: -228.374938 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -713.450403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.450403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629277 (E_RNA) where: Base-Base interactions energy: -500.734 where: short stacking energy: -198.844 Base-Backbone interact. energy: -1.807 local terms energy: -212.088472 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -53.244 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -659.097697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.097697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.851623 (E_RNA) where: Base-Base interactions energy: -468.313 where: short stacking energy: -192.007 Base-Backbone interact. energy: 2.799 local terms energy: -194.338070 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -881.734468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.734468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.119285 (E_RNA) where: Base-Base interactions energy: -616.419 where: short stacking energy: -236.075 Base-Backbone interact. energy: -0.795 local terms energy: -264.905240 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -865.391703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.852167 (E_RNA) where: Base-Base interactions energy: -593.117 where: short stacking energy: -249.532 Base-Backbone interact. energy: -0.803 local terms energy: -271.931513 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -76.300 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -858.830231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.417832 (E_RNA) where: Base-Base interactions energy: -599.610 where: short stacking energy: -254.424 Base-Backbone interact. energy: -0.047 local terms energy: -260.761096 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -73.546 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -799.793684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.793684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.861106 (E_RNA) where: Base-Base interactions energy: -563.760 where: short stacking energy: -223.732 Base-Backbone interact. energy: -1.506 local terms energy: -235.595514 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -783.826725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.826725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.618128 (E_RNA) where: Base-Base interactions energy: -539.807 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.507 local terms energy: -244.304235 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -67.119 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -766.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.294903 (E_RNA) where: Base-Base interactions energy: -537.151 where: short stacking energy: -208.012 Base-Backbone interact. energy: 5.625 local terms energy: -235.768278 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -704.616808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.616808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.873613 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.496 local terms energy: -230.581301 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -686.292946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.668343 (E_RNA) where: Base-Base interactions energy: -470.373 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.695 local terms energy: -223.599926 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -678.438602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.438602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.940957 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.377 local terms energy: -195.469675 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 1.502 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -669.560556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.560556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.485971 (E_RNA) where: Base-Base interactions energy: -464.024 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.713 local terms energy: -205.748009 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -882.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.144653 (E_RNA) where: Base-Base interactions energy: -615.614 where: short stacking energy: -233.858 Base-Backbone interact. energy: -1.645 local terms energy: -265.885497 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -61.180 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -867.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.506390 (E_RNA) where: Base-Base interactions energy: -605.755 where: short stacking energy: -236.926 Base-Backbone interact. energy: 0.552 local terms energy: -262.303583 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -846.327647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.327647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.763106 (E_RNA) where: Base-Base interactions energy: -584.197 where: short stacking energy: -241.541 Base-Backbone interact. energy: -0.289 local terms energy: -262.276839 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -802.105156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.105156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.908134 (E_RNA) where: Base-Base interactions energy: -557.521 where: short stacking energy: -234.629 Base-Backbone interact. energy: -0.848 local terms energy: -245.539634 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -62.796 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -782.713567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.713567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.375200 (E_RNA) where: Base-Base interactions energy: -549.715 where: short stacking energy: -231.818 Base-Backbone interact. energy: -0.346 local terms energy: -234.314004 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -73.278 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -789.071440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.071440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.964962 (E_RNA) where: Base-Base interactions energy: -559.424 where: short stacking energy: -227.776 Base-Backbone interact. energy: -1.645 local terms energy: -228.895788 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -67.266 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -702.425552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.425552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.597418 (E_RNA) where: Base-Base interactions energy: -486.332 where: short stacking energy: -193.052 Base-Backbone interact. energy: -0.199 local terms energy: -219.065957 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -718.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.332147 (E_RNA) where: Base-Base interactions energy: -499.909 where: short stacking energy: -194.491 Base-Backbone interact. energy: -1.374 local terms energy: -217.048480 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -649.584651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.584651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.565728 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.997 local terms energy: -219.984089 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 10.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -681.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767098 (E_RNA) where: Base-Base interactions energy: -474.156 where: short stacking energy: -195.590 Base-Backbone interact. energy: -0.467 local terms energy: -208.144434 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -57.451 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -893.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.683452 (E_RNA) where: Base-Base interactions energy: -620.616 where: short stacking energy: -246.578 Base-Backbone interact. energy: 0.066 local terms energy: -274.133478 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -64.419 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -871.837786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.837786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.639014 (E_RNA) where: Base-Base interactions energy: -595.081 where: short stacking energy: -244.624 Base-Backbone interact. energy: -0.265 local terms energy: -277.292750 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -850.139312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.139312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.951173 (E_RNA) where: Base-Base interactions energy: -596.960 where: short stacking energy: -247.428 Base-Backbone interact. energy: -0.356 local terms energy: -254.635867 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: 1.812 (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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -795.477289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.477289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.181506 (E_RNA) where: Base-Base interactions energy: -564.648 where: short stacking energy: -210.940 Base-Backbone interact. energy: -0.373 local terms energy: -231.160442 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -59.838 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -837.042102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.042102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.332881 (E_RNA) where: Base-Base interactions energy: -568.527 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.321 local terms energy: -269.485249 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -71.676 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -792.445861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.445861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.441554 (E_RNA) where: Base-Base interactions energy: -560.018 where: short stacking energy: -225.936 Base-Backbone interact. energy: 0.643 local terms energy: -234.066574 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -72.218 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -760.431401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.431401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.166078 (E_RNA) where: Base-Base interactions energy: -523.035 where: short stacking energy: -212.960 Base-Backbone interact. energy: -1.969 local terms energy: -236.162215 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -709.928938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.928938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.502141 (E_RNA) where: Base-Base interactions energy: -501.210 where: short stacking energy: -206.073 Base-Backbone interact. energy: -0.916 local terms energy: -210.376231 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -680.439936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.000088 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.250 local terms energy: -227.075768 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.011 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: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -621.317111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.317111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.490338 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -169.658 Base-Backbone interact. energy: 1.849 local terms energy: -202.277772 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -42.480 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -904.787401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.787401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.971739 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -250.720 Base-Backbone interact. energy: 0.007 local terms energy: -279.776937 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -79.668 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -863.573031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.573031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.207526 (E_RNA) where: Base-Base interactions energy: -592.261 where: short stacking energy: -238.599 Base-Backbone interact. energy: -1.064 local terms energy: -270.883304 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -80.373 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -840.680012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.680012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.704580 (E_RNA) where: Base-Base interactions energy: -577.033 where: short stacking energy: -234.642 Base-Backbone interact. energy: 0.312 local terms energy: -264.983302 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -64.664 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -823.565361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.565361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.538506 (E_RNA) where: Base-Base interactions energy: -553.707 where: short stacking energy: -237.842 Base-Backbone interact. energy: 0.434 local terms energy: -271.265516 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -77.502 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -775.223782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.223782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.107575 (E_RNA) where: Base-Base interactions energy: -536.663 where: short stacking energy: -215.681 Base-Backbone interact. energy: -0.062 local terms energy: -239.383134 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -63.874 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -757.076246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.076246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.954836 (E_RNA) where: Base-Base interactions energy: -534.697 where: short stacking energy: -216.325 Base-Backbone interact. energy: -0.536 local terms energy: -222.720926 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -54.088 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -770.554890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.554890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.358458 (E_RNA) where: Base-Base interactions energy: -541.166 where: short stacking energy: -216.904 Base-Backbone interact. energy: 3.900 local terms energy: -234.093153 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -65.045 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -697.772821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.772821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.320272 (E_RNA) where: Base-Base interactions energy: -484.401 where: short stacking energy: -184.721 Base-Backbone interact. energy: 2.284 local terms energy: -220.202864 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 4.547 (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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -675.084134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.050771 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -181.050 Base-Backbone interact. energy: -0.506 local terms energy: -199.137012 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -646.215288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.405433 (E_RNA) where: Base-Base interactions energy: -447.672 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.188 local terms energy: -202.544963 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -890.215853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.049326 (E_RNA) where: Base-Base interactions energy: -612.896 where: short stacking energy: -257.268 Base-Backbone interact. energy: 0.148 local terms energy: -279.301826 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -79.514 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -868.772201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.356448 (E_RNA) where: Base-Base interactions energy: -610.207 where: short stacking energy: -254.532 Base-Backbone interact. energy: 1.319 local terms energy: -260.468679 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -853.715635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.715635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.945626 (E_RNA) where: Base-Base interactions energy: -584.112 where: short stacking energy: -241.335 Base-Backbone interact. energy: -0.266 local terms energy: -270.567297 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -71.637 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -821.841517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.841517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.107437 (E_RNA) where: Base-Base interactions energy: -566.324 where: short stacking energy: -230.275 Base-Backbone interact. energy: 0.382 local terms energy: -257.165787 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -72.046 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -785.332410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.332410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.837047 (E_RNA) where: Base-Base interactions energy: -564.962 where: short stacking energy: -223.907 Base-Backbone interact. energy: -0.202 local terms energy: -220.673656 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -59.801 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -768.069667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.069667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.644594 (E_RNA) where: Base-Base interactions energy: -541.738 where: short stacking energy: -216.619 Base-Backbone interact. energy: 3.512 local terms energy: -230.419120 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -714.556601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.556601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.367033 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -209.192 Base-Backbone interact. energy: -1.485 local terms energy: -202.274999 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. 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: -719.447084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.447084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.312229 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -191.591 Base-Backbone interact. energy: -2.595 local terms energy: -232.516227 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -677.340906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.340906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.956678 (E_RNA) where: Base-Base interactions energy: -474.452 where: short stacking energy: -184.157 Base-Backbone interact. energy: -1.984 local terms energy: -203.520167 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -641.040777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.307297 (E_RNA) where: Base-Base interactions energy: -454.220 where: short stacking energy: -180.548 Base-Backbone interact. energy: -1.624 local terms energy: -192.462718 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 7.267 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -896.038377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.038377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.210877 (E_RNA) where: Base-Base interactions energy: -621.581 where: short stacking energy: -242.881 Base-Backbone interact. energy: -1.841 local terms energy: -274.788374 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -857.248580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.248580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.801503 (E_RNA) where: Base-Base interactions energy: -585.534 where: short stacking energy: -246.170 Base-Backbone interact. energy: -0.960 local terms energy: -271.306740 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -73.407 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -824.235320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.235320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.958267 (E_RNA) where: Base-Base interactions energy: -572.450 where: short stacking energy: -241.838 Base-Backbone interact. energy: -0.678 local terms energy: -251.830346 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -67.027 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -816.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.102882 (E_RNA) where: Base-Base interactions energy: -558.134 where: short stacking energy: -223.622 Base-Backbone interact. energy: -0.703 local terms energy: -258.265593 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -807.468152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.468152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.842286 (E_RNA) where: Base-Base interactions energy: -558.180 where: short stacking energy: -228.346 Base-Backbone interact. energy: -0.769 local terms energy: -249.892789 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -65.061 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -771.179049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.179049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.128561 (E_RNA) where: Base-Base interactions energy: -536.808 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.059 local terms energy: -235.261071 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -724.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.694631 (E_RNA) where: Base-Base interactions energy: -515.789 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.230 local terms energy: -211.675865 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -713.728709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.728709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.149568 (E_RNA) where: Base-Base interactions energy: -492.407 where: short stacking energy: -182.089 Base-Backbone interact. energy: 1.117 local terms energy: -223.859670 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -54.280 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -688.092123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.092123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.773511 (E_RNA) where: Base-Base interactions energy: -480.645 where: short stacking energy: -176.590 Base-Backbone interact. energy: 0.133 local terms energy: -208.262209 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -44.541 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -631.683648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.683648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.190602 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.473 local terms energy: -213.822158 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 7.507 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -900.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.943137 (E_RNA) where: Base-Base interactions energy: -629.071 where: short stacking energy: -268.646 Base-Backbone interact. energy: 0.149 local terms energy: -273.020974 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -77.269 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -846.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.468303 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -240.447 Base-Backbone interact. energy: -1.082 local terms energy: -258.476914 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -68.289 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -840.086898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.086898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.535699 (E_RNA) where: Base-Base interactions energy: -587.658 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.022 local terms energy: -252.855733 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -822.255300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.255300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.709277 (E_RNA) where: Base-Base interactions energy: -550.511 where: short stacking energy: -220.848 Base-Backbone interact. energy: 3.209 local terms energy: -276.406991 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -72.481 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -808.460385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.460385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.855359 (E_RNA) where: Base-Base interactions energy: -565.596 where: short stacking energy: -252.502 Base-Backbone interact. energy: -0.284 local terms energy: -245.975033 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -762.655798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.655798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.218494 (E_RNA) where: Base-Base interactions energy: -539.712 where: short stacking energy: -212.636 Base-Backbone interact. energy: 0.902 local terms energy: -224.408306 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -709.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.182632 (E_RNA) where: Base-Base interactions energy: -500.260 where: short stacking energy: -201.951 Base-Backbone interact. energy: 0.460 local terms energy: -212.382215 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -690.108508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.108508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.040563 (E_RNA) where: Base-Base interactions energy: -476.842 where: short stacking energy: -196.560 Base-Backbone interact. energy: -1.093 local terms energy: -213.105247 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -61.122 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -670.349496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.349496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.747742 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.949 local terms energy: -212.441984 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 2.398 (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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -643.154489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.154489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.855165 (E_RNA) where: Base-Base interactions energy: -452.662 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.491 local terms energy: -196.701931 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -915.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.369641 (E_RNA) where: Base-Base interactions energy: -637.489 where: short stacking energy: -263.369 Base-Backbone interact. energy: -1.186 local terms energy: -278.694920 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -74.663 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -858.896794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.896794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.497066 (E_RNA) where: Base-Base interactions energy: -595.891 where: short stacking energy: -257.998 Base-Backbone interact. energy: -1.387 local terms energy: -263.218915 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: 1.600 (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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -837.258521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.258521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.838265 (E_RNA) where: Base-Base interactions energy: -581.428 where: short stacking energy: -240.351 Base-Backbone interact. energy: 2.672 local terms energy: -259.081735 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -63.036 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -831.000553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.000553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.252522 (E_RNA) where: Base-Base interactions energy: -571.970 where: short stacking energy: -238.683 Base-Backbone interact. energy: -0.964 local terms energy: -259.318543 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -76.799 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -804.076463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.076463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.987555 (E_RNA) where: Base-Base interactions energy: -562.855 where: short stacking energy: -226.183 Base-Backbone interact. energy: -0.862 local terms energy: -242.269738 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -737.528063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.528063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.240856 (E_RNA) where: Base-Base interactions energy: -510.776 where: short stacking energy: -197.094 Base-Backbone interact. energy: 0.639 local terms energy: -232.103744 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 4.713 (S_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: 225 Temperature: 1.200000 Total energy: -761.732475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.732475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.135599 (E_RNA) where: Base-Base interactions energy: -525.403 where: short stacking energy: -221.136 Base-Backbone interact. energy: -1.254 local terms energy: -237.478673 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -67.725 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -688.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.071888 (E_RNA) where: Base-Base interactions energy: -485.922 where: short stacking energy: -190.339 Base-Backbone interact. energy: 2.005 local terms energy: -205.155362 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -46.075 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -635.496593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.496593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.721035 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -182.865 Base-Backbone interact. energy: 1.079 local terms energy: -207.849776 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -656.114600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.086165 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -173.174 Base-Backbone interact. energy: 0.080 local terms energy: -216.263542 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -903.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.022585 (E_RNA) where: Base-Base interactions energy: -621.387 where: short stacking energy: -268.570 Base-Backbone interact. energy: 1.174 local terms energy: -284.809984 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -76.173 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -849.406105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.406105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.853950 (E_RNA) where: Base-Base interactions energy: -582.610 where: short stacking energy: -256.915 Base-Backbone interact. energy: 0.465 local terms energy: -267.708695 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -73.817 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -848.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.124888 (E_RNA) where: Base-Base interactions energy: -578.852 where: short stacking energy: -240.806 Base-Backbone interact. energy: 0.573 local terms energy: -270.846213 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -70.929 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -816.099505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.099505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.870934 (E_RNA) where: Base-Base interactions energy: -562.358 where: short stacking energy: -234.915 Base-Backbone interact. energy: -0.286 local terms energy: -254.226623 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -63.191 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -796.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.382161 (E_RNA) where: Base-Base interactions energy: -570.538 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.178 local terms energy: -226.666149 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -64.444 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -757.079163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.079163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.831018 (E_RNA) where: Base-Base interactions energy: -519.231 where: short stacking energy: -230.241 Base-Backbone interact. energy: -1.121 local terms energy: -240.478890 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 3.752 (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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -772.426586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.426586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.361532 (E_RNA) where: Base-Base interactions energy: -539.988 where: short stacking energy: -218.093 Base-Backbone interact. energy: -0.590 local terms energy: -233.783526 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -70.291 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -703.782257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.782257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.591217 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -194.218 Base-Backbone interact. energy: -0.698 local terms energy: -229.965613 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -58.942 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -648.467716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.467716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.525502 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -185.144 Base-Backbone interact. energy: -0.497 local terms energy: -191.209246 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -629.446914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.446914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.930068 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.545 local terms energy: -207.395119 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -50.591 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -901.756370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.756370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.367905 (E_RNA) where: Base-Base interactions energy: -616.779 where: short stacking energy: -250.985 Base-Backbone interact. energy: -1.287 local terms energy: -285.301882 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -74.774 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -906.700913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.700913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.486571 (E_RNA) where: Base-Base interactions energy: -627.039 where: short stacking energy: -269.438 Base-Backbone interact. energy: -0.245 local terms energy: -281.202481 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -83.888 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -855.611517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.611517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.825705 (E_RNA) where: Base-Base interactions energy: -592.350 where: short stacking energy: -250.489 Base-Backbone interact. energy: -0.097 local terms energy: -263.378739 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -817.584712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.584712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.594237 (E_RNA) where: Base-Base interactions energy: -559.140 where: short stacking energy: -241.102 Base-Backbone interact. energy: -0.660 local terms energy: -260.794592 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 3.010 (S_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: 227 Temperature: 1.100000 Total energy: -797.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.618246 (E_RNA) where: Base-Base interactions energy: -547.720 where: short stacking energy: -210.420 Base-Backbone interact. energy: -1.246 local terms energy: -249.652068 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -775.784222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.784222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.381874 (E_RNA) where: Base-Base interactions energy: -533.623 where: short stacking energy: -223.725 Base-Backbone interact. energy: -0.743 local terms energy: -243.015102 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -65.208 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -707.390585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.390585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.575137 (E_RNA) where: Base-Base interactions energy: -481.914 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.629 local terms energy: -228.032408 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -704.234267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.234267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.988776 (E_RNA) where: Base-Base interactions energy: -474.135 where: short stacking energy: -187.072 Base-Backbone interact. energy: -0.875 local terms energy: -230.978906 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -60.657 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -662.331233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.331233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.219687 (E_RNA) where: Base-Base interactions energy: -450.668 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.043 local terms energy: -212.509211 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -54.137 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -638.644078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.644078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.347201 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.709 local terms energy: -197.477933 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -901.186877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.027745 (E_RNA) where: Base-Base interactions energy: -619.014 where: short stacking energy: -256.149 Base-Backbone interact. energy: -1.381 local terms energy: -282.632858 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -73.323 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -874.198430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.198430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.778686 (E_RNA) where: Base-Base interactions energy: -593.606 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.805 local terms energy: -280.367528 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -79.973 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -843.643999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.643999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.776290 (E_RNA) where: Base-Base interactions energy: -591.963 where: short stacking energy: -253.771 Base-Backbone interact. energy: -0.092 local terms energy: -252.721597 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -71.225 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -817.539050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.539050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.051928 (E_RNA) where: Base-Base interactions energy: -561.745 where: short stacking energy: -239.292 Base-Backbone interact. energy: 1.690 local terms energy: -257.997505 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -789.276734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.276734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.527792 (E_RNA) where: Base-Base interactions energy: -553.430 where: short stacking energy: -221.793 Base-Backbone interact. energy: -0.936 local terms energy: -235.161790 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -765.583137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.097902 (E_RNA) where: Base-Base interactions energy: -521.040 where: short stacking energy: -200.309 Base-Backbone interact. energy: -2.393 local terms energy: -242.665139 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -62.875 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -710.846385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.846385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.582504 (E_RNA) where: Base-Base interactions energy: -498.688 where: short stacking energy: -202.230 Base-Backbone interact. energy: -1.001 local terms energy: -211.893027 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -700.765755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.200441 (E_RNA) where: Base-Base interactions energy: -479.730 where: short stacking energy: -192.334 Base-Backbone interact. energy: -1.165 local terms energy: -222.306259 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -682.405485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.405485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.479049 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -190.417 Base-Backbone interact. energy: 4.489 local terms energy: -212.694631 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -631.608797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.608797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.919069 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.493 local terms energy: -180.786636 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -887.779093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.118333 (E_RNA) where: Base-Base interactions energy: -614.911 where: short stacking energy: -270.052 Base-Backbone interact. energy: -1.784 local terms energy: -272.423038 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -80.169 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: 229 Temperature: 0.950000 Total energy: -854.220758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.220758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.710054 (E_RNA) where: Base-Base interactions energy: -584.387 where: short stacking energy: -251.021 Base-Backbone interact. energy: -1.766 local terms energy: -268.557370 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -70.415 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -857.763123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.763123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.001041 (E_RNA) where: Base-Base interactions energy: -598.424 where: short stacking energy: -248.290 Base-Backbone interact. energy: -1.635 local terms energy: -258.941566 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -76.355 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -804.599275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.599275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.305859 (E_RNA) where: Base-Base interactions energy: -549.229 where: short stacking energy: -229.313 Base-Backbone interact. energy: -0.392 local terms energy: -255.684589 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -65.152 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -792.755083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.755083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.811144 (E_RNA) where: Base-Base interactions energy: -535.144 where: short stacking energy: -230.137 Base-Backbone interact. energy: -0.481 local terms energy: -258.393579 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -781.186645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.774486 (E_RNA) where: Base-Base interactions energy: -546.364 where: short stacking energy: -230.410 Base-Backbone interact. energy: 2.120 local terms energy: -237.530535 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -715.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.106414 (E_RNA) where: Base-Base interactions energy: -501.872 where: short stacking energy: -205.206 Base-Backbone interact. energy: -0.461 local terms energy: -213.773702 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -704.717583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.717583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.669501 (E_RNA) where: Base-Base interactions energy: -493.033 where: short stacking energy: -205.863 Base-Backbone interact. energy: -2.404 local terms energy: -215.232042 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 5.952 (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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -667.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.972256 (E_RNA) where: Base-Base interactions energy: -468.445 where: short stacking energy: -201.670 Base-Backbone interact. energy: -0.465 local terms energy: -202.061863 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -621.449894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.810693 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.920 local terms energy: -191.796558 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -865.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.899360 (E_RNA) where: Base-Base interactions energy: -587.091 where: short stacking energy: -251.519 Base-Backbone interact. energy: -0.425 local terms energy: -279.383409 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -74.767 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -848.302208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.302208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.771924 (E_RNA) where: Base-Base interactions energy: -577.371 where: short stacking energy: -239.661 Base-Backbone interact. energy: -1.735 local terms energy: -269.665577 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -831.103185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.103185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.038741 (E_RNA) where: Base-Base interactions energy: -575.348 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.739 local terms energy: -255.951827 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -71.845 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -803.114922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.114922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.804417 (E_RNA) where: Base-Base interactions energy: -556.217 where: short stacking energy: -228.490 Base-Backbone interact. energy: -0.238 local terms energy: -247.349681 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -65.586 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -795.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.024320 (E_RNA) where: Base-Base interactions energy: -549.488 where: short stacking energy: -223.004 Base-Backbone interact. energy: -0.249 local terms energy: -246.287125 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -760.058639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.058639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.510393 (E_RNA) where: Base-Base interactions energy: -525.183 where: short stacking energy: -191.212 Base-Backbone interact. energy: -0.654 local terms energy: -234.672680 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -704.465840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.465840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960897 (E_RNA) where: Base-Base interactions energy: -507.694 where: short stacking energy: -189.680 Base-Backbone interact. energy: -0.562 local terms energy: -196.704599 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -44.538 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -653.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.986842 (E_RNA) where: Base-Base interactions energy: -475.790 where: short stacking energy: -191.513 Base-Backbone interact. energy: 0.758 local terms energy: -183.955285 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 5.788 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -661.279083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.279083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.269169 (E_RNA) where: Base-Base interactions energy: -480.992 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.445 local terms energy: -185.824206 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -660.449545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.449545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.183360 (E_RNA) where: Base-Base interactions energy: -459.139 where: short stacking energy: -181.878 Base-Backbone interact. energy: -1.722 local terms energy: -200.322121 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -881.112809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.112809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.616012 (E_RNA) where: Base-Base interactions energy: -590.809 where: short stacking energy: -246.480 Base-Backbone interact. energy: -0.430 local terms energy: -290.377464 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -76.510 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -875.126066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.126066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.777184 (E_RNA) where: Base-Base interactions energy: -609.070 where: short stacking energy: -264.419 Base-Backbone interact. energy: -1.337 local terms energy: -265.370022 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -76.109 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -829.482997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.482997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.219962 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -235.944 Base-Backbone interact. energy: -0.058 local terms energy: -262.815678 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -67.984 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -804.053281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.053281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.871388 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.704 local terms energy: -245.696486 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -66.330 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -771.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.660382 (E_RNA) where: Base-Base interactions energy: -542.382 where: short stacking energy: -220.273 Base-Backbone interact. energy: -0.940 local terms energy: -229.338607 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -765.936295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.936295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.364738 (E_RNA) where: Base-Base interactions energy: -524.013 where: short stacking energy: -208.366 Base-Backbone interact. energy: -0.629 local terms energy: -241.722741 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -704.714303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.714303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.679191 (E_RNA) where: Base-Base interactions energy: -495.258 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.196 local terms energy: -211.225762 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -681.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.149941 (E_RNA) where: Base-Base interactions energy: -474.220 where: short stacking energy: -192.609 Base-Backbone interact. energy: 1.297 local terms energy: -212.226767 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 3.881 (S_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: 231 Temperature: 1.300000 Total energy: -635.781335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.781335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.190773 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -181.708 Base-Backbone interact. energy: 1.617 local terms energy: -196.300711 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -636.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.139879 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -170.111 Base-Backbone interact. energy: 0.604 local terms energy: -189.131686 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -38.127 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -878.758757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.758757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.371535 (E_RNA) where: Base-Base interactions energy: -589.846 where: short stacking energy: -253.620 Base-Backbone interact. energy: 0.033 local terms energy: -290.557892 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -72.765 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -858.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.320398 (E_RNA) where: Base-Base interactions energy: -595.901 where: short stacking energy: -250.556 Base-Backbone interact. energy: -0.288 local terms energy: -263.131282 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -70.227 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -822.990598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.990598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.084428 (E_RNA) where: Base-Base interactions energy: -572.789 where: short stacking energy: -233.047 Base-Backbone interact. energy: 0.667 local terms energy: -251.962496 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -66.832 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -809.960746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.960746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.315489 (E_RNA) where: Base-Base interactions energy: -563.597 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.060 local terms energy: -246.658281 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -68.125 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -770.866099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.866099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.742923 (E_RNA) where: Base-Base interactions energy: -534.712 where: short stacking energy: -212.646 Base-Backbone interact. energy: 0.011 local terms energy: -237.042468 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -60.344 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -744.587304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.587304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.982974 (E_RNA) where: Base-Base interactions energy: -510.142 where: short stacking energy: -214.553 Base-Backbone interact. energy: -0.016 local terms energy: -236.825002 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 2.396 (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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -772.389561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.389561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.768283 (E_RNA) where: Base-Base interactions energy: -537.926 where: short stacking energy: -231.173 Base-Backbone interact. energy: 4.076 local terms energy: -242.918040 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -714.859856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.474789 (E_RNA) where: Base-Base interactions energy: -505.745 where: short stacking energy: -210.078 Base-Backbone interact. energy: 1.339 local terms energy: -211.068724 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -51.913 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -642.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.585865 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.474 local terms energy: -214.883908 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -39.813 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -615.515335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.515335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.639501 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -177.001 Base-Backbone interact. energy: 1.655 local terms energy: -200.590724 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -46.170 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -876.174330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.174330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.333691 (E_RNA) where: Base-Base interactions energy: -599.911 where: short stacking energy: -261.264 Base-Backbone interact. energy: -0.963 local terms energy: -276.459710 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -83.225 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -863.358341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.358341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.615919 (E_RNA) where: Base-Base interactions energy: -592.612 where: short stacking energy: -248.794 Base-Backbone interact. energy: -0.188 local terms energy: -270.815116 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -840.668939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.668939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.016307 (E_RNA) where: Base-Base interactions energy: -582.213 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.221 local terms energy: -259.582401 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -73.243 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -790.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.400275 (E_RNA) where: Base-Base interactions energy: -534.341 where: short stacking energy: -213.669 Base-Backbone interact. energy: 1.315 local terms energy: -258.373918 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -65.570 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -769.177206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.177206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.918944 (E_RNA) where: Base-Base interactions energy: -533.369 where: short stacking energy: -202.726 Base-Backbone interact. energy: -1.048 local terms energy: -236.502132 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -56.753 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: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -747.131218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.364586 (E_RNA) where: Base-Base interactions energy: -524.353 where: short stacking energy: -202.610 Base-Backbone interact. energy: -1.382 local terms energy: -222.629489 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -56.003 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -735.967255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.967255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.704697 (E_RNA) where: Base-Base interactions energy: -505.105 where: short stacking energy: -199.925 Base-Backbone interact. energy: 0.677 local terms energy: -234.276442 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -696.645766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.645766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.755102 (E_RNA) where: Base-Base interactions energy: -498.451 where: short stacking energy: -199.542 Base-Backbone interact. energy: -0.521 local terms energy: -198.782576 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.691 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -638.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.669803 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -162.432 Base-Backbone interact. energy: -1.589 local terms energy: -192.716273 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -619.178563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.178563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.826350 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -166.665 Base-Backbone interact. energy: 3.074 local terms energy: -198.935548 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -47.054 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -886.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.800660 (E_RNA) where: Base-Base interactions energy: -593.953 where: short stacking energy: -259.920 Base-Backbone interact. energy: -0.101 local terms energy: -292.746254 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -79.012 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -876.889411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.889411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.301237 (E_RNA) where: Base-Base interactions energy: -612.002 where: short stacking energy: -253.520 Base-Backbone interact. energy: -0.735 local terms energy: -264.563968 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -845.997444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.997444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.360658 (E_RNA) where: Base-Base interactions energy: -578.431 where: short stacking energy: -247.929 Base-Backbone interact. energy: 0.308 local terms energy: -269.237535 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -70.778 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -803.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.484235 (E_RNA) where: Base-Base interactions energy: -571.005 where: short stacking energy: -246.224 Base-Backbone interact. energy: 0.614 local terms energy: -234.093301 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -68.757 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -761.266296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.266296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.930247 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -214.653 Base-Backbone interact. energy: -0.781 local terms energy: -222.950443 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -55.587 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -761.149551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.149551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.460563 (E_RNA) where: Base-Base interactions energy: -530.626 where: short stacking energy: -217.845 Base-Backbone interact. energy: -1.155 local terms energy: -229.679159 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -60.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -739.178766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.208801 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -216.489 Base-Backbone interact. energy: 0.813 local terms energy: -212.402614 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -56.190 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -703.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.644242 (E_RNA) where: Base-Base interactions energy: -490.172 where: short stacking energy: -190.893 Base-Backbone interact. energy: 0.641 local terms energy: -215.113536 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 1.395 (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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -644.779319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.779319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.129643 (E_RNA) where: Base-Base interactions energy: -467.227 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.719 local terms energy: -178.183706 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -40.957 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -602.100638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998647 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -149.554 Base-Backbone interact. energy: -1.465 local terms energy: -180.328305 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 9.898 (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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -883.811493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.811493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.762058 (E_RNA) where: Base-Base interactions energy: -593.761 where: short stacking energy: -254.246 Base-Backbone interact. energy: -1.825 local terms energy: -290.175986 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -859.448961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.448961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.870492 (E_RNA) where: Base-Base interactions energy: -588.962 where: short stacking energy: -251.408 Base-Backbone interact. energy: -0.317 local terms energy: -270.591373 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -71.126 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -867.190012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.190012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.690778 (E_RNA) where: Base-Base interactions energy: -608.989 where: short stacking energy: -243.592 Base-Backbone interact. energy: -0.456 local terms energy: -258.246748 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -836.528642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.528642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.985536 (E_RNA) where: Base-Base interactions energy: -588.108 where: short stacking energy: -232.947 Base-Backbone interact. energy: 2.228 local terms energy: -251.105006 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -790.657205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.657205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.065764 (E_RNA) where: Base-Base interactions energy: -533.918 where: short stacking energy: -207.704 Base-Backbone interact. energy: -0.878 local terms energy: -256.269446 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -747.105510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.105510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.023886 (E_RNA) where: Base-Base interactions energy: -532.436 where: short stacking energy: -211.236 Base-Backbone interact. energy: -0.491 local terms energy: -215.096809 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -730.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.067483 (E_RNA) where: Base-Base interactions energy: -504.410 where: short stacking energy: -210.597 Base-Backbone interact. energy: -1.067 local terms energy: -225.590286 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -51.820 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -681.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.848034 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -182.764 Base-Backbone interact. energy: -1.061 local terms energy: -224.871269 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -46.783 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -689.369748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.369748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.870134 (E_RNA) where: Base-Base interactions energy: -485.469 where: short stacking energy: -187.861 Base-Backbone interact. energy: 0.462 local terms energy: -205.862937 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 1.500 (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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -617.303516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.303516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.312985 (E_RNA) where: Base-Base interactions energy: -453.147 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.387 local terms energy: -168.778841 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -40.994 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -884.803624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.803624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.452266 (E_RNA) where: Base-Base interactions energy: -604.925 where: short stacking energy: -250.441 Base-Backbone interact. energy: -0.625 local terms energy: -280.901998 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -76.479 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -868.533712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.533712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.087623 (E_RNA) where: Base-Base interactions energy: -597.110 where: short stacking energy: -252.447 Base-Backbone interact. energy: -0.383 local terms energy: -272.594294 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -828.273488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.273488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.513018 (E_RNA) where: Base-Base interactions energy: -572.517 where: short stacking energy: -223.595 Base-Backbone interact. energy: -0.511 local terms energy: -255.485555 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -831.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.205301 (E_RNA) where: Base-Base interactions energy: -568.761 where: short stacking energy: -242.165 Base-Backbone interact. energy: -0.520 local terms energy: -262.923968 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -71.863 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -775.151608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.151608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.502859 (E_RNA) where: Base-Base interactions energy: -542.168 where: short stacking energy: -199.869 Base-Backbone interact. energy: 0.104 local terms energy: -234.439251 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -58.449 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -757.988386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.736210 (E_RNA) where: Base-Base interactions energy: -539.123 where: short stacking energy: -211.649 Base-Backbone interact. energy: -0.883 local terms energy: -218.729854 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -50.823 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -736.437754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.822336 (E_RNA) where: Base-Base interactions energy: -508.817 where: short stacking energy: -210.794 Base-Backbone interact. energy: -0.260 local terms energy: -228.745716 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -682.066684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.066684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.353641 (E_RNA) where: Base-Base interactions energy: -468.597 where: short stacking energy: -191.462 Base-Backbone interact. energy: 0.300 local terms energy: -217.057107 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -633.128716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.128716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.758465 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -183.200 Base-Backbone interact. energy: 0.096 local terms energy: -198.959125 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -648.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.037459 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -175.716 Base-Backbone interact. energy: -1.035 local terms energy: -205.126065 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -890.999369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.999369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.469271 (E_RNA) where: Base-Base interactions energy: -610.798 where: short stacking energy: -259.715 Base-Backbone interact. energy: -1.655 local terms energy: -279.015971 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -864.196840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.196840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.483658 (E_RNA) where: Base-Base interactions energy: -595.006 where: short stacking energy: -257.255 Base-Backbone interact. energy: -0.125 local terms energy: -272.182144 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -812.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.954143 (E_RNA) where: Base-Base interactions energy: -571.528 where: short stacking energy: -208.228 Base-Backbone interact. energy: -0.702 local terms energy: -241.983777 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -828.532064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.532064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.187417 (E_RNA) where: Base-Base interactions energy: -572.761 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.295 local terms energy: -256.131107 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -72.922 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -793.008159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.008159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.417191 (E_RNA) where: Base-Base interactions energy: -550.562 where: short stacking energy: -236.269 Base-Backbone interact. energy: -2.299 local terms energy: -241.556279 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -62.625 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -764.730398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.730398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.569399 (E_RNA) where: Base-Base interactions energy: -530.232 where: short stacking energy: -214.897 Base-Backbone interact. energy: -0.353 local terms energy: -234.985230 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -58.082 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -724.605472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.605472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.081484 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -214.094 Base-Backbone interact. energy: 1.876 local terms energy: -213.679267 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -57.532 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: 237 Temperature: 1.250000 Total energy: -680.725672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.036518 (E_RNA) where: Base-Base interactions energy: -481.916 where: short stacking energy: -176.454 Base-Backbone interact. energy: -1.688 local terms energy: -201.432216 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -610.854244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.854244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.174461 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.985 local terms energy: -193.499506 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -682.341716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.341716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.702398 (E_RNA) where: Base-Base interactions energy: -486.937 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.528 local terms energy: -197.237107 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -885.513641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.513641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.327338 (E_RNA) where: Base-Base interactions energy: -620.012 where: short stacking energy: -264.144 Base-Backbone interact. energy: 2.322 local terms energy: -269.637367 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -78.315 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -894.940179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.940179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.203101 (E_RNA) where: Base-Base interactions energy: -625.713 where: short stacking energy: -262.310 Base-Backbone interact. energy: -1.412 local terms energy: -269.078284 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -829.508439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.508439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.936407 (E_RNA) where: Base-Base interactions energy: -574.229 where: short stacking energy: -232.659 Base-Backbone interact. energy: -0.628 local terms energy: -256.079830 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -65.716 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -833.125022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.125022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.809989 (E_RNA) where: Base-Base interactions energy: -572.697 where: short stacking energy: -250.407 Base-Backbone interact. energy: 0.279 local terms energy: -261.391799 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -71.675 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -787.369413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.369413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.460076 (E_RNA) where: Base-Base interactions energy: -542.389 where: short stacking energy: -221.219 Base-Backbone interact. energy: 1.039 local terms energy: -247.110533 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -58.676 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -757.568397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.892060 (E_RNA) where: Base-Base interactions energy: -522.908 where: short stacking energy: -219.857 Base-Backbone interact. energy: -0.217 local terms energy: -235.766861 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -58.752 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -737.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.007544 (E_RNA) where: Base-Base interactions energy: -500.962 where: short stacking energy: -193.767 Base-Backbone interact. energy: -1.292 local terms energy: -235.753076 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -55.202 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -681.408129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.408129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.545516 (E_RNA) where: Base-Base interactions energy: -471.175 where: short stacking energy: -190.960 Base-Backbone interact. energy: -0.664 local terms energy: -212.706418 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -695.594405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.594405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.123216 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -185.091 Base-Backbone interact. energy: -0.959 local terms energy: -222.429354 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -50.965 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -526.879192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.879192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769904 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -140.724 Base-Backbone interact. energy: 1.393 local terms energy: -164.742774 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 7.891 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -882.318772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.318772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.516364 (E_RNA) where: Base-Base interactions energy: -613.051 where: short stacking energy: -260.370 Base-Backbone interact. energy: -0.565 local terms energy: -270.529458 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -878.938738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.938738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.770015 (E_RNA) where: Base-Base interactions energy: -612.420 where: short stacking energy: -257.608 Base-Backbone interact. energy: 0.862 local terms energy: -268.212562 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -69.279 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -852.041134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.041134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.356804 (E_RNA) where: Base-Base interactions energy: -581.806 where: short stacking energy: -248.048 Base-Backbone interact. energy: -0.123 local terms energy: -271.427141 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -810.590254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.590254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.171209 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -223.748 Base-Backbone interact. energy: -0.917 local terms energy: -251.112852 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -803.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.721250 (E_RNA) where: Base-Base interactions energy: -546.727 where: short stacking energy: -231.449 Base-Backbone interact. energy: 0.487 local terms energy: -258.481263 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -67.064 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -771.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.309669 (E_RNA) where: Base-Base interactions energy: -520.960 where: short stacking energy: -196.438 Base-Backbone interact. energy: -1.140 local terms energy: -251.209431 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -57.547 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -734.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.601733 (E_RNA) where: Base-Base interactions energy: -503.627 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.548 local terms energy: -230.426506 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -719.573300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.573300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.777499 (E_RNA) where: Base-Base interactions energy: -514.598 where: short stacking energy: -202.172 Base-Backbone interact. energy: -0.510 local terms energy: -207.669410 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -641.350253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.350253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.677901 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -172.020 Base-Backbone interact. energy: 1.048 local terms energy: -197.071906 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -40.306 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -541.267788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769437 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -137.740 Base-Backbone interact. energy: 2.444 local terms energy: -169.478063 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -901.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.486101 (E_RNA) where: Base-Base interactions energy: -613.387 where: short stacking energy: -260.425 Base-Backbone interact. energy: -4.478 local terms energy: -285.621292 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -80.075 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -856.841549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.841549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.848269 (E_RNA) where: Base-Base interactions energy: -591.184 where: short stacking energy: -244.788 Base-Backbone interact. energy: 0.816 local terms energy: -268.480642 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -862.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.542605 (E_RNA) where: Base-Base interactions energy: -595.804 where: short stacking energy: -254.981 Base-Backbone interact. energy: -0.333 local terms energy: -267.405644 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -75.441 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -812.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.508841 (E_RNA) where: Base-Base interactions energy: -569.085 where: short stacking energy: -231.079 Base-Backbone interact. energy: -1.203 local terms energy: -243.220919 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -773.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.712040 (E_RNA) where: Base-Base interactions energy: -543.693 where: short stacking energy: -209.063 Base-Backbone interact. energy: -0.583 local terms energy: -229.435802 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -774.049001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.049001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.916415 (E_RNA) where: Base-Base interactions energy: -533.355 where: short stacking energy: -207.475 Base-Backbone interact. energy: -1.090 local terms energy: -240.471555 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -705.358732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.358732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954630 (E_RNA) where: Base-Base interactions energy: -479.252 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.688 local terms energy: -228.014823 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -683.290776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.290776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.514525 (E_RNA) where: Base-Base interactions energy: -474.857 where: short stacking energy: -194.522 Base-Backbone interact. energy: 2.051 local terms energy: -212.708852 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.668 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -665.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541512 (E_RNA) where: Base-Base interactions energy: -478.517 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.833 local terms energy: -187.191488 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -581.745523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030433 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -152.092 Base-Backbone interact. energy: -3.408 local terms energy: -184.256169 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -880.702603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.702603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.320781 (E_RNA) where: Base-Base interactions energy: -597.163 where: short stacking energy: -254.209 Base-Backbone interact. energy: -0.909 local terms energy: -284.248564 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -78.543 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: 241 Temperature: 0.950000 Total energy: -851.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.437288 (E_RNA) where: Base-Base interactions energy: -572.787 where: short stacking energy: -241.162 Base-Backbone interact. energy: -0.841 local terms energy: -278.808511 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -70.347 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -858.713119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.713119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.226308 (E_RNA) where: Base-Base interactions energy: -591.303 where: short stacking energy: -248.963 Base-Backbone interact. energy: -0.824 local terms energy: -267.098960 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -70.606 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -794.472951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.640405 (E_RNA) where: Base-Base interactions energy: -549.585 where: short stacking energy: -229.334 Base-Backbone interact. energy: -0.812 local terms energy: -244.243870 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -769.510246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.510246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.596120 (E_RNA) where: Base-Base interactions energy: -525.894 where: short stacking energy: -216.955 Base-Backbone interact. energy: 2.530 local terms energy: -247.231846 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -59.245 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -761.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.179113 (E_RNA) where: Base-Base interactions energy: -526.337 where: short stacking energy: -202.281 Base-Backbone interact. energy: -0.583 local terms energy: -235.258857 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -719.091201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.091201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.774748 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -206.447 Base-Backbone interact. energy: -1.860 local terms energy: -219.825566 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -722.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.584710 (E_RNA) where: Base-Base interactions energy: -491.102 where: short stacking energy: -203.408 Base-Backbone interact. energy: -0.695 local terms energy: -230.788477 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -668.700845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.700845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.459126 (E_RNA) where: Base-Base interactions energy: -470.338 where: short stacking energy: -198.393 Base-Backbone interact. energy: 0.179 local terms energy: -201.299602 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 2.758 (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: 241 Temperature: 1.350000 Total energy: -587.681392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494881 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.397 local terms energy: -178.183124 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 5.813 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -883.631879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.631879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.791495 (E_RNA) where: Base-Base interactions energy: -606.552 where: short stacking energy: -265.010 Base-Backbone interact. energy: -0.677 local terms energy: -278.562698 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -76.611 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -871.756695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.756695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.754059 (E_RNA) where: Base-Base interactions energy: -590.931 where: short stacking energy: -251.194 Base-Backbone interact. energy: -2.838 local terms energy: -279.985024 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -844.003080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.003080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.698232 (E_RNA) where: Base-Base interactions energy: -573.019 where: short stacking energy: -249.413 Base-Backbone interact. energy: -1.052 local terms energy: -270.627568 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -799.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.407328 (E_RNA) where: Base-Base interactions energy: -536.493 where: short stacking energy: -222.114 Base-Backbone interact. energy: -0.196 local terms energy: -263.718617 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -69.883 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -803.429935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.429935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.833104 (E_RNA) where: Base-Base interactions energy: -569.941 where: short stacking energy: -227.940 Base-Backbone interact. energy: -0.919 local terms energy: -234.462111 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -738.344283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.344283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.717724 (E_RNA) where: Base-Base interactions energy: -519.334 where: short stacking energy: -208.584 Base-Backbone interact. energy: -0.611 local terms energy: -218.772969 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -58.686 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -697.594761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.594761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.070698 (E_RNA) where: Base-Base interactions energy: -476.232 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.812 local terms energy: -225.026830 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 4.476 (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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -721.384668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.978119 (E_RNA) where: Base-Base interactions energy: -508.091 where: short stacking energy: -196.414 Base-Backbone interact. energy: 0.633 local terms energy: -214.520068 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.188 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -655.358022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.358022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.564008 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -164.416 Base-Backbone interact. energy: 0.865 local terms energy: -208.885414 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -567.808084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161291 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -161.825 Base-Backbone interact. energy: 7.852 local terms energy: -197.607425 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -31.516 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -881.665562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.665562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.438833 (E_RNA) where: Base-Base interactions energy: -597.471 where: short stacking energy: -254.826 Base-Backbone interact. energy: -0.527 local terms energy: -284.440338 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -76.763 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: 243 Temperature: 0.950000 Total energy: -850.895050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.895050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.613818 (E_RNA) where: Base-Base interactions energy: -578.371 where: short stacking energy: -231.789 Base-Backbone interact. energy: -0.947 local terms energy: -272.296125 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -66.899 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -862.057669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.057669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.830400 (E_RNA) where: Base-Base interactions energy: -596.621 where: short stacking energy: -249.717 Base-Backbone interact. energy: -0.896 local terms energy: -265.313522 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -78.256 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -813.572169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.572169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.949022 (E_RNA) where: Base-Base interactions energy: -563.076 where: short stacking energy: -238.637 Base-Backbone interact. energy: -0.732 local terms energy: -251.140684 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -69.982 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -812.514266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.514266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.126555 (E_RNA) where: Base-Base interactions energy: -560.798 where: short stacking energy: -219.745 Base-Backbone interact. energy: -1.488 local terms energy: -250.840952 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -765.549371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.549371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.184493 (E_RNA) where: Base-Base interactions energy: -537.846 where: short stacking energy: -223.218 Base-Backbone interact. energy: -0.711 local terms energy: -227.628157 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -54.359 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -706.123558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.123558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.032937 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -195.032 Base-Backbone interact. energy: -0.358 local terms energy: -208.545587 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -61.855 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -706.022567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.022567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.443871 (E_RNA) where: Base-Base interactions energy: -495.495 where: short stacking energy: -198.750 Base-Backbone interact. energy: 1.887 local terms energy: -213.835371 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -48.588 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -654.455374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.455374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.943681 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -181.143 Base-Backbone interact. energy: 0.526 local terms energy: -227.510203 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 13.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -545.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387077 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.624 local terms energy: -194.491690 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -869.999711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.999711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.673376 (E_RNA) where: Base-Base interactions energy: -613.567 where: short stacking energy: -245.099 Base-Backbone interact. energy: -1.088 local terms energy: -256.018982 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -68.841 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -860.792156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.792156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.810733 (E_RNA) where: Base-Base interactions energy: -586.122 where: short stacking energy: -233.536 Base-Backbone interact. energy: -0.646 local terms energy: -275.043035 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -72.677 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -862.025730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.025730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.130747 (E_RNA) where: Base-Base interactions energy: -590.918 where: short stacking energy: -266.520 Base-Backbone interact. energy: -0.478 local terms energy: -271.734721 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -76.500 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -818.849908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.849908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.627302 (E_RNA) where: Base-Base interactions energy: -565.939 where: short stacking energy: -237.356 Base-Backbone interact. energy: 0.515 local terms energy: -254.203330 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -68.448 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -782.124810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.050325 (E_RNA) where: Base-Base interactions energy: -539.501 where: short stacking energy: -222.727 Base-Backbone interact. energy: -1.180 local terms energy: -242.368891 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -63.355 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -752.603594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.603594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.889860 (E_RNA) where: Base-Base interactions energy: -529.665 where: short stacking energy: -208.207 Base-Backbone interact. energy: 0.923 local terms energy: -225.147890 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -63.277 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -732.146558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.146558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.550849 (E_RNA) where: Base-Base interactions energy: -504.432 where: short stacking energy: -186.625 Base-Backbone interact. energy: -2.660 local terms energy: -225.458833 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -698.678499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.678499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.598199 (E_RNA) where: Base-Base interactions energy: -497.325 where: short stacking energy: -195.405 Base-Backbone interact. energy: 1.488 local terms energy: -203.761272 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -653.785055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.785055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.558185 (E_RNA) where: Base-Base interactions energy: -461.471 where: short stacking energy: -182.156 Base-Backbone interact. energy: -2.405 local terms energy: -191.682279 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 1.773 (S_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: 244 Temperature: 1.350000 Total energy: -546.104377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317885 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.499 local terms energy: -193.475922 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 11.214 (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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -869.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.203725 (E_RNA) where: Base-Base interactions energy: -617.132 where: short stacking energy: -266.146 Base-Backbone interact. energy: -0.369 local terms energy: -253.702693 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -75.647 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -868.296988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.296988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.175713 (E_RNA) where: Base-Base interactions energy: -599.368 where: short stacking energy: -247.912 Base-Backbone interact. energy: -0.290 local terms energy: -271.518307 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -75.191 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -829.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.833623 (E_RNA) where: Base-Base interactions energy: -585.937 where: short stacking energy: -243.200 Base-Backbone interact. energy: -0.350 local terms energy: -243.546783 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -67.268 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -825.175467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.175467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.945206 (E_RNA) where: Base-Base interactions energy: -558.832 where: short stacking energy: -246.094 Base-Backbone interact. energy: -0.071 local terms energy: -267.286871 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -790.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.397841 (E_RNA) where: Base-Base interactions energy: -536.568 where: short stacking energy: -208.096 Base-Backbone interact. energy: -1.298 local terms energy: -253.531740 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -70.170 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -774.934091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.579939 (E_RNA) where: Base-Base interactions energy: -530.920 where: short stacking energy: -213.313 Base-Backbone interact. energy: 0.885 local terms energy: -247.545265 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -720.986461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.986461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.278440 (E_RNA) where: Base-Base interactions energy: -508.729 where: short stacking energy: -199.722 Base-Backbone interact. energy: -1.191 local terms energy: -211.357723 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -682.525310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.525310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.604561 (E_RNA) where: Base-Base interactions energy: -483.582 where: short stacking energy: -190.318 Base-Backbone interact. energy: 5.104 local terms energy: -207.126251 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -44.986 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -659.517065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.517065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.991928 (E_RNA) where: Base-Base interactions energy: -458.122 where: short stacking energy: -183.779 Base-Backbone interact. energy: -1.053 local terms energy: -204.816863 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -574.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777409 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.417 local terms energy: -190.156971 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 6.144 (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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -861.681251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.681251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.574080 (E_RNA) where: Base-Base interactions energy: -590.772 where: short stacking energy: -244.790 Base-Backbone interact. energy: -0.284 local terms energy: -272.517941 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -66.745 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -881.622787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.622787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350888 (E_RNA) where: Base-Base interactions energy: -589.649 where: short stacking energy: -265.215 Base-Backbone interact. energy: -1.023 local terms energy: -292.679371 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -84.516 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -837.651917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.651917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.394471 (E_RNA) where: Base-Base interactions energy: -569.083 where: short stacking energy: -243.837 Base-Backbone interact. energy: 1.178 local terms energy: -270.489195 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -73.184 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -825.806750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.806750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.811999 (E_RNA) where: Base-Base interactions energy: -568.791 where: short stacking energy: -238.409 Base-Backbone interact. energy: -0.160 local terms energy: -257.860978 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -71.217 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -783.444709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.444709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.749852 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -216.342 Base-Backbone interact. energy: 0.086 local terms energy: -235.757936 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -766.784669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.784669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.682642 (E_RNA) where: Base-Base interactions energy: -529.032 where: short stacking energy: -215.523 Base-Backbone interact. energy: -2.651 local terms energy: -235.999509 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -61.074 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -698.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.092944 (E_RNA) where: Base-Base interactions energy: -493.918 where: short stacking energy: -187.092 Base-Backbone interact. energy: -0.055 local terms energy: -207.120831 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 3.058 (S_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: 246 Temperature: 1.250000 Total energy: -739.451859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.451859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.031071 (E_RNA) where: Base-Base interactions energy: -497.967 where: short stacking energy: -192.514 Base-Backbone interact. energy: -1.175 local terms energy: -241.889223 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -664.648421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.789874 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -176.994 Base-Backbone interact. energy: -1.044 local terms energy: -214.845528 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -536.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331234 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -145.002 Base-Backbone interact. energy: 0.314 local terms energy: -171.784771 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -880.479586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.479586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.134478 (E_RNA) where: Base-Base interactions energy: -605.224 where: short stacking energy: -259.019 Base-Backbone interact. energy: -0.851 local terms energy: -275.058668 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -80.165 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -865.099877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.099877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.904354 (E_RNA) where: Base-Base interactions energy: -594.485 where: short stacking energy: -254.027 Base-Backbone interact. energy: 0.172 local terms energy: -271.591816 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -74.013 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -846.630135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.630135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.285006 (E_RNA) where: Base-Base interactions energy: -583.005 where: short stacking energy: -249.314 Base-Backbone interact. energy: -1.255 local terms energy: -263.025139 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -72.399 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -834.889863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.889863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.504514 (E_RNA) where: Base-Base interactions energy: -580.850 where: short stacking energy: -240.761 Base-Backbone interact. energy: -0.198 local terms energy: -255.457222 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 1.615 (S_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: 247 Temperature: 1.100000 Total energy: -794.326424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.326424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.613082 (E_RNA) where: Base-Base interactions energy: -538.987 where: short stacking energy: -219.462 Base-Backbone interact. energy: -0.950 local terms energy: -255.874119 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 1.287 (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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -772.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.298623 (E_RNA) where: Base-Base interactions energy: -524.706 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.789 local terms energy: -247.804391 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -63.203 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -696.227450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.227450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.378920 (E_RNA) where: Base-Base interactions energy: -483.837 where: short stacking energy: -192.503 Base-Backbone interact. energy: -0.833 local terms energy: -213.709580 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -716.102227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.102227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.449602 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -185.267 Base-Backbone interact. energy: -1.518 local terms energy: -210.022234 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -660.127558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.127558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.367889 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -176.506 Base-Backbone interact. energy: 1.582 local terms energy: -211.783966 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 7.240 (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: 247 Temperature: 1.350000 Total energy: -541.969735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897026 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -138.615 Base-Backbone interact. energy: 0.088 local terms energy: -177.263178 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 16.927 (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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -874.745173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.745173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.040151 (E_RNA) where: Base-Base interactions energy: -597.995 where: short stacking energy: -242.988 Base-Backbone interact. energy: -2.146 local terms energy: -276.899801 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -865.660063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.660063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.215762 (E_RNA) where: Base-Base interactions energy: -587.515 where: short stacking energy: -250.893 Base-Backbone interact. energy: -1.526 local terms energy: -277.174477 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -850.940360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.940360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.719536 (E_RNA) where: Base-Base interactions energy: -592.466 where: short stacking energy: -242.814 Base-Backbone interact. energy: 0.032 local terms energy: -260.285556 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -68.577 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -825.737049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.737049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.336825 (E_RNA) where: Base-Base interactions energy: -565.614 where: short stacking energy: -239.679 Base-Backbone interact. energy: -1.161 local terms energy: -259.562475 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -781.448444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.448444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.385419 (E_RNA) where: Base-Base interactions energy: -557.995 where: short stacking energy: -222.798 Base-Backbone interact. energy: -1.215 local terms energy: -223.175906 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -57.748 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -763.063604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.063604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.152172 (E_RNA) where: Base-Base interactions energy: -519.384 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.555 local terms energy: -245.212629 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -59.798 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -702.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.733172 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -204.437 Base-Backbone interact. energy: -1.006 local terms energy: -209.527179 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -53.931 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -721.209846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.209846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.085667 (E_RNA) where: Base-Base interactions energy: -490.182 where: short stacking energy: -186.312 Base-Backbone interact. energy: -0.711 local terms energy: -231.192660 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -676.667320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.667320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.530238 (E_RNA) where: Base-Base interactions energy: -486.452 where: short stacking energy: -186.931 Base-Backbone interact. energy: -2.074 local terms energy: -192.004115 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 3.863 (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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -557.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339484 (E_RNA) where: Base-Base interactions energy: -389.328 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.716 local terms energy: -179.295405 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 11.811 (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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -899.982098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.982098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.279640 (E_RNA) where: Base-Base interactions energy: -621.575 where: short stacking energy: -256.517 Base-Backbone interact. energy: -0.646 local terms energy: -278.059324 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -879.570933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.598270 (E_RNA) where: Base-Base interactions energy: -620.321 where: short stacking energy: -256.403 Base-Backbone interact. energy: -0.368 local terms energy: -259.909757 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -73.238 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -845.654178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.654178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.188078 (E_RNA) where: Base-Base interactions energy: -591.192 where: short stacking energy: -268.038 Base-Backbone interact. energy: -0.806 local terms energy: -254.189727 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -835.517670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.517670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.812772 (E_RNA) where: Base-Base interactions energy: -564.307 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.545 local terms energy: -270.961143 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -803.792053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.558833 (E_RNA) where: Base-Base interactions energy: -553.857 where: short stacking energy: -232.987 Base-Backbone interact. energy: -0.835 local terms energy: -249.866855 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -69.207 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -789.477413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.477413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.327844 (E_RNA) where: Base-Base interactions energy: -552.473 where: short stacking energy: -224.148 Base-Backbone interact. energy: 0.367 local terms energy: -238.221846 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -70.278 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -716.632501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.632501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.657435 (E_RNA) where: Base-Base interactions energy: -492.749 where: short stacking energy: -190.802 Base-Backbone interact. energy: -1.177 local terms energy: -223.730983 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -45.825 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -705.171962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.171962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.738569 (E_RNA) where: Base-Base interactions energy: -495.737 where: short stacking energy: -203.147 Base-Backbone interact. energy: -0.765 local terms energy: -210.236777 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -55.453 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -652.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.900325 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -155.758 Base-Backbone interact. energy: 0.446 local terms energy: -231.093874 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 4.969 (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: 249 Temperature: 1.350000 Total energy: -540.014157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437472 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.282 local terms energy: -176.851891 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -877.370111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.370111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.415970 (E_RNA) where: Base-Base interactions energy: -591.519 where: short stacking energy: -246.199 Base-Backbone interact. energy: 0.166 local terms energy: -287.062800 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -871.912056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.912056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.406845 (E_RNA) where: Base-Base interactions energy: -597.143 where: short stacking energy: -259.634 Base-Backbone interact. energy: -2.001 local terms energy: -274.262583 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -77.334 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: 250 Temperature: 1.000000 Total energy: -845.164432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.164432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.667823 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -247.466 Base-Backbone interact. energy: -1.347 local terms energy: -265.904096 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -73.142 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -830.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.482556 (E_RNA) where: Base-Base interactions energy: -565.195 where: short stacking energy: -227.618 Base-Backbone interact. energy: -0.389 local terms energy: -265.898840 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -72.223 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -818.232653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.232653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.233071 (E_RNA) where: Base-Base interactions energy: -573.693 where: short stacking energy: -230.299 Base-Backbone interact. energy: -0.301 local terms energy: -245.239006 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -68.649 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -785.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.254511 (E_RNA) where: Base-Base interactions energy: -545.755 where: short stacking energy: -214.725 Base-Backbone interact. energy: 1.048 local terms energy: -242.546979 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -66.315 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -702.812972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.812972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.338783 (E_RNA) where: Base-Base interactions energy: -485.980 where: short stacking energy: -194.517 Base-Backbone interact. energy: -1.683 local terms energy: -220.676413 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -53.835 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -713.530236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.530236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.795705 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.776 local terms energy: -212.794833 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -617.821848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.519494 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -184.484 Base-Backbone interact. energy: -0.464 local terms energy: -182.444979 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -45.985 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -646.792611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.792611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.665616 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -172.461 Base-Backbone interact. energy: -2.442 local terms energy: -204.544975 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -889.186381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.186381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.163954 (E_RNA) where: Base-Base interactions energy: -622.997 where: short stacking energy: -271.617 Base-Backbone interact. energy: -0.057 local terms energy: -267.109668 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -75.930 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -862.756759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.756759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.424984 (E_RNA) where: Base-Base interactions energy: -600.741 where: short stacking energy: -257.211 Base-Backbone interact. energy: 0.920 local terms energy: -264.604240 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -69.984 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -841.598281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.598281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.696966 (E_RNA) where: Base-Base interactions energy: -573.644 where: short stacking energy: -232.229 Base-Backbone interact. energy: -0.506 local terms energy: -268.546950 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -826.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.243077 (E_RNA) where: Base-Base interactions energy: -577.173 where: short stacking energy: -238.928 Base-Backbone interact. energy: 0.068 local terms energy: -250.137674 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -77.114 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -791.359971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.359971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.469298 (E_RNA) where: Base-Base interactions energy: -536.268 where: short stacking energy: -218.472 Base-Backbone interact. energy: -0.911 local terms energy: -255.289819 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -64.813 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -770.553852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.553852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.795821 (E_RNA) where: Base-Base interactions energy: -530.005 where: short stacking energy: -217.876 Base-Backbone interact. energy: 0.307 local terms energy: -242.097509 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -64.358 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -742.547916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.547916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.764645 (E_RNA) where: Base-Base interactions energy: -511.150 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.178 local terms energy: -232.436612 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -708.704539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.369579 (E_RNA) where: Base-Base interactions energy: -505.006 where: short stacking energy: -195.256 Base-Backbone interact. energy: 2.409 local terms energy: -206.772781 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -627.613715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.736288 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -185.641 Base-Backbone interact. energy: 1.105 local terms energy: -192.669258 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -630.928266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.928266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.301353 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -171.977 Base-Backbone interact. energy: 0.823 local terms energy: -201.010345 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -889.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.537657 (E_RNA) where: Base-Base interactions energy: -604.105 where: short stacking energy: -252.651 Base-Backbone interact. energy: -0.086 local terms energy: -286.347188 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -78.288 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -870.746634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.746634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.247364 (E_RNA) where: Base-Base interactions energy: -601.416 where: short stacking energy: -252.907 Base-Backbone interact. energy: -0.380 local terms energy: -269.568777 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -849.603425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.603425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.496656 (E_RNA) where: Base-Base interactions energy: -592.989 where: short stacking energy: -241.421 Base-Backbone interact. energy: -0.363 local terms energy: -257.144764 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -60.544 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -822.123011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.123011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.651744 (E_RNA) where: Base-Base interactions energy: -572.108 where: short stacking energy: -245.130 Base-Backbone interact. energy: -1.250 local terms energy: -250.293668 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -64.888 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -807.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.382122 (E_RNA) where: Base-Base interactions energy: -559.711 where: short stacking energy: -240.330 Base-Backbone interact. energy: 2.786 local terms energy: -251.457408 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -75.397 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -769.446409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.180329 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -219.167 Base-Backbone interact. energy: -0.770 local terms energy: -226.406622 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -713.296395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.296395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.415187 (E_RNA) where: Base-Base interactions energy: -486.453 where: short stacking energy: -193.361 Base-Backbone interact. energy: -1.210 local terms energy: -228.752640 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -50.469 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -698.702552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.702552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207008 (E_RNA) where: Base-Base interactions energy: -487.851 where: short stacking energy: -182.058 Base-Backbone interact. energy: 1.230 local terms energy: -214.585922 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -653.778805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.778805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.521024 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -180.755 Base-Backbone interact. energy: -1.527 local terms energy: -194.292556 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -580.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.014959 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -175.249 Base-Backbone interact. energy: 0.179 local terms energy: -175.216957 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -42.723 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -869.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.394597 (E_RNA) where: Base-Base interactions energy: -606.440 where: short stacking energy: -251.033 Base-Backbone interact. energy: -0.195 local terms energy: -263.759377 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -73.151 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -857.709619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.709619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.075124 (E_RNA) where: Base-Base interactions energy: -595.814 where: short stacking energy: -252.435 Base-Backbone interact. energy: -0.242 local terms energy: -262.018846 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -852.207063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.207063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.000376 (E_RNA) where: Base-Base interactions energy: -588.895 where: short stacking energy: -243.727 Base-Backbone interact. energy: -0.721 local terms energy: -263.586041 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -822.636182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.636182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.822472 (E_RNA) where: Base-Base interactions energy: -565.053 where: short stacking energy: -231.260 Base-Backbone interact. energy: -0.261 local terms energy: -258.508647 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -72.088 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -799.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.193077 (E_RNA) where: Base-Base interactions energy: -555.638 where: short stacking energy: -224.637 Base-Backbone interact. energy: 1.571 local terms energy: -248.125647 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -785.939087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.939087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.587837 (E_RNA) where: Base-Base interactions energy: -523.925 where: short stacking energy: -224.742 Base-Backbone interact. energy: -0.676 local terms energy: -261.986747 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -707.054454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.054454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.643881 (E_RNA) where: Base-Base interactions energy: -488.173 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.575 local terms energy: -219.895838 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -693.297726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.297726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969723 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -177.545 Base-Backbone interact. energy: 0.545 local terms energy: -218.840817 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -657.939405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.939405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.439528 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -173.476 Base-Backbone interact. energy: 1.039 local terms energy: -220.276900 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 3.500 (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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -567.400984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847101 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.637 local terms energy: -186.980166 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -891.845971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.845971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.762568 (E_RNA) where: Base-Base interactions energy: -605.222 where: short stacking energy: -242.886 Base-Backbone interact. energy: -0.287 local terms energy: -287.253510 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -71.805 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -845.845361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.845361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.732881 (E_RNA) where: Base-Base interactions energy: -590.328 where: short stacking energy: -252.435 Base-Backbone interact. energy: 1.204 local terms energy: -259.608521 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -70.545 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -843.086676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.086676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.906156 (E_RNA) where: Base-Base interactions energy: -568.449 where: short stacking energy: -226.883 Base-Backbone interact. energy: 0.141 local terms energy: -275.914400 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -831.403385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.329113 (E_RNA) where: Base-Base interactions energy: -573.948 where: short stacking energy: -232.253 Base-Backbone interact. energy: -0.309 local terms energy: -258.072742 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -74.966 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -807.264720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.264720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.237692 (E_RNA) where: Base-Base interactions energy: -557.264 where: short stacking energy: -220.640 Base-Backbone interact. energy: 1.918 local terms energy: -255.067548 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -764.812263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.812263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.203949 (E_RNA) where: Base-Base interactions energy: -542.913 where: short stacking energy: -229.236 Base-Backbone interact. energy: -1.419 local terms energy: -221.872093 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -63.972 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -720.168500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.168500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.199055 (E_RNA) where: Base-Base interactions energy: -482.146 where: short stacking energy: -192.380 Base-Backbone interact. energy: -0.245 local terms energy: -241.808379 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 4.031 (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: 254 Temperature: 1.250000 Total energy: -711.477341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.477341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.585272 (E_RNA) where: Base-Base interactions energy: -505.990 where: short stacking energy: -198.015 Base-Backbone interact. energy: -0.099 local terms energy: -206.495441 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -49.767 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -638.908310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.908310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.423515 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.946 local terms energy: -211.362065 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -579.071776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542755 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.755 Base-Backbone interact. energy: 9.882 local terms energy: -168.897617 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 7.471 (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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -887.882083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.882083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.446649 (E_RNA) where: Base-Base interactions energy: -610.960 where: short stacking energy: -260.090 Base-Backbone interact. energy: -0.992 local terms energy: -276.495153 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -70.800 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -862.541880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.541880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.324901 (E_RNA) where: Base-Base interactions energy: -582.281 where: short stacking energy: -252.608 Base-Backbone interact. energy: -0.332 local terms energy: -280.711689 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -83.507 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -840.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.486725 (E_RNA) where: Base-Base interactions energy: -588.417 where: short stacking energy: -243.851 Base-Backbone interact. energy: -0.311 local terms energy: -253.758897 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 2.457 (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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -814.218207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.218207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.583378 (E_RNA) where: Base-Base interactions energy: -566.572 where: short stacking energy: -236.714 Base-Backbone interact. energy: -0.688 local terms energy: -249.323586 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 2.365 (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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -773.050003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.050003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.812105 (E_RNA) where: Base-Base interactions energy: -538.296 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.690 local terms energy: -234.825848 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -66.407 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -757.494210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.494210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.128018 (E_RNA) where: Base-Base interactions energy: -518.518 where: short stacking energy: -212.766 Base-Backbone interact. energy: -0.953 local terms energy: -238.656973 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -729.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.576686 (E_RNA) where: Base-Base interactions energy: -503.727 where: short stacking energy: -211.042 Base-Backbone interact. energy: -0.186 local terms energy: -226.663989 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -59.177 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -726.537049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.537049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.328984 (E_RNA) where: Base-Base interactions energy: -496.488 where: short stacking energy: -199.604 Base-Backbone interact. energy: 0.639 local terms energy: -231.479500 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -656.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.796301 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -194.536 Base-Backbone interact. energy: -1.779 local terms energy: -199.699792 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -594.811207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874672 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.813 local terms energy: -170.328544 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -883.658456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.868773 (E_RNA) where: Base-Base interactions energy: -608.966 where: short stacking energy: -259.433 Base-Backbone interact. energy: 0.821 local terms energy: -276.722864 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -74.067 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -876.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.644321 (E_RNA) where: Base-Base interactions energy: -614.441 where: short stacking energy: -251.944 Base-Backbone interact. energy: 1.286 local terms energy: -264.489361 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -69.911 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -845.448237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.448237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.140947 (E_RNA) where: Base-Base interactions energy: -574.246 where: short stacking energy: -251.067 Base-Backbone interact. energy: -0.844 local terms energy: -271.051567 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -73.435 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -834.623606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.623606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.896652 (E_RNA) where: Base-Base interactions energy: -576.140 where: short stacking energy: -245.495 Base-Backbone interact. energy: -0.992 local terms energy: -258.763920 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -788.396333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.396333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.775145 (E_RNA) where: Base-Base interactions energy: -537.959 where: short stacking energy: -222.481 Base-Backbone interact. energy: 0.309 local terms energy: -252.125568 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -67.922 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -757.337187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.337187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.904574 (E_RNA) where: Base-Base interactions energy: -506.721 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.599 local terms energy: -250.584284 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -55.767 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -729.376300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.376300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.574900 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -203.835 Base-Backbone interact. energy: -1.926 local terms energy: -235.309121 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -708.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861168 (E_RNA) where: Base-Base interactions energy: -476.974 where: short stacking energy: -194.324 Base-Backbone interact. energy: -1.237 local terms energy: -231.649631 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -659.482850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.482850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.246063 (E_RNA) where: Base-Base interactions energy: -465.819 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.009 local terms energy: -198.418158 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -565.333204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770605 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -158.522 Base-Backbone interact. energy: 0.321 local terms energy: -163.226652 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -885.956813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.956813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.673953 (E_RNA) where: Base-Base interactions energy: -601.538 where: short stacking energy: -255.450 Base-Backbone interact. energy: -0.687 local terms energy: -284.449622 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -84.461 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -872.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.194829 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -231.123 Base-Backbone interact. energy: -0.837 local terms energy: -268.599532 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -835.787302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.787302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.880185 (E_RNA) where: Base-Base interactions energy: -564.559 where: short stacking energy: -234.591 Base-Backbone interact. energy: -0.246 local terms energy: -273.075457 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -72.414 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -792.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.038930 (E_RNA) where: Base-Base interactions energy: -562.238 where: short stacking energy: -231.839 Base-Backbone interact. energy: 0.511 local terms energy: -231.311159 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -63.320 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -824.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.982761 (E_RNA) where: Base-Base interactions energy: -575.931 where: short stacking energy: -239.100 Base-Backbone interact. energy: -1.222 local terms energy: -247.829514 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -74.452 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -752.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.916473 (E_RNA) where: Base-Base interactions energy: -521.451 where: short stacking energy: -204.467 Base-Backbone interact. energy: -1.924 local terms energy: -230.541616 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -54.175 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -718.315234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.315234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.064630 (E_RNA) where: Base-Base interactions energy: -508.774 where: short stacking energy: -201.134 Base-Backbone interact. energy: -0.488 local terms energy: -209.803002 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -53.340 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -713.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.613968 (E_RNA) where: Base-Base interactions energy: -487.500 where: short stacking energy: -197.814 Base-Backbone interact. energy: -0.664 local terms energy: -228.450846 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -635.521263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.521263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.056640 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -174.822 Base-Backbone interact. energy: 5.244 local terms energy: -197.131070 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -597.028193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456269 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.356 local terms energy: -209.681079 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -35.976 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -884.856448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.856448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.123763 (E_RNA) where: Base-Base interactions energy: -605.788 where: short stacking energy: -238.667 Base-Backbone interact. energy: 0.256 local terms energy: -279.591088 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -875.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.319408 (E_RNA) where: Base-Base interactions energy: -601.750 where: short stacking energy: -247.908 Base-Backbone interact. energy: -1.587 local terms energy: -272.982286 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -78.418 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -865.333354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.333354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.809186 (E_RNA) where: Base-Base interactions energy: -591.776 where: short stacking energy: -247.604 Base-Backbone interact. energy: -0.622 local terms energy: -274.411494 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -821.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.571602 (E_RNA) where: Base-Base interactions energy: -582.248 where: short stacking energy: -236.634 Base-Backbone interact. energy: 0.058 local terms energy: -240.382392 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -60.294 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -824.779125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.779125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.783448 (E_RNA) where: Base-Base interactions energy: -572.334 where: short stacking energy: -233.907 Base-Backbone interact. energy: 1.914 local terms energy: -255.363148 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -67.884 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -771.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.201309 (E_RNA) where: Base-Base interactions energy: -526.400 where: short stacking energy: -192.912 Base-Backbone interact. energy: -2.723 local terms energy: -243.078740 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -57.265 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -734.719579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.719579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.781675 (E_RNA) where: Base-Base interactions energy: -510.075 where: short stacking energy: -206.040 Base-Backbone interact. energy: -0.667 local terms energy: -225.040447 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -56.203 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -679.200612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.200612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.867608 (E_RNA) where: Base-Base interactions energy: -482.196 where: short stacking energy: -187.202 Base-Backbone interact. energy: -0.140 local terms energy: -197.530886 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -43.696 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -665.275147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.275147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.097465 (E_RNA) where: Base-Base interactions energy: -488.127 where: short stacking energy: -186.680 Base-Backbone interact. energy: -2.186 local terms energy: -178.784714 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -586.529095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694374 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.629 local terms energy: -169.110643 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -890.891008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.891008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.761665 (E_RNA) where: Base-Base interactions energy: -611.485 where: short stacking energy: -254.133 Base-Backbone interact. energy: 0.983 local terms energy: -282.260106 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -81.330 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -879.533893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.533893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.460981 (E_RNA) where: Base-Base interactions energy: -596.822 where: short stacking energy: -260.456 Base-Backbone interact. energy: -1.184 local terms energy: -282.454874 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -78.232 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -858.473994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.473994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.131579 (E_RNA) where: Base-Base interactions energy: -591.960 where: short stacking energy: -256.833 Base-Backbone interact. energy: -0.488 local terms energy: -267.683017 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -77.334 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -822.631745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.631745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.760060 (E_RNA) where: Base-Base interactions energy: -556.718 where: short stacking energy: -227.868 Base-Backbone interact. energy: -0.834 local terms energy: -266.207823 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -74.508 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -784.130364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.130364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.869995 (E_RNA) where: Base-Base interactions energy: -534.248 where: short stacking energy: -222.169 Base-Backbone interact. energy: -1.195 local terms energy: -249.426854 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -766.575533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.575533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.335322 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -205.569 Base-Backbone interact. energy: -0.963 local terms energy: -251.582171 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -726.551438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.551438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.169406 (E_RNA) where: Base-Base interactions energy: -504.132 where: short stacking energy: -202.384 Base-Backbone interact. energy: -0.941 local terms energy: -222.096552 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -666.030905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.030905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.501085 (E_RNA) where: Base-Base interactions energy: -456.031 where: short stacking energy: -165.096 Base-Backbone interact. energy: -1.726 local terms energy: -210.743970 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -684.518185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.518185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.455953 (E_RNA) where: Base-Base interactions energy: -468.744 where: short stacking energy: -192.331 Base-Backbone interact. energy: 0.372 local terms energy: -217.083781 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -584.593332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409774 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -163.320 Base-Backbone interact. energy: -1.724 local terms energy: -184.174594 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -883.768256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.768256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.547648 (E_RNA) where: Base-Base interactions energy: -615.593 where: short stacking energy: -239.294 Base-Backbone interact. energy: -1.371 local terms energy: -267.583949 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -70.901 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -871.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.421050 (E_RNA) where: Base-Base interactions energy: -591.272 where: short stacking energy: -249.733 Base-Backbone interact. energy: -0.920 local terms energy: -279.229023 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -847.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.555589 (E_RNA) where: Base-Base interactions energy: -573.739 where: short stacking energy: -240.405 Base-Backbone interact. energy: -0.389 local terms energy: -275.427902 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -806.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.577485 (E_RNA) where: Base-Base interactions energy: -539.557 where: short stacking energy: -231.329 Base-Backbone interact. energy: -0.568 local terms energy: -267.452485 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -776.608518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.608518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.494260 (E_RNA) where: Base-Base interactions energy: -536.120 where: short stacking energy: -219.957 Base-Backbone interact. energy: -0.840 local terms energy: -240.534348 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -67.850 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -788.065832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.065832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.298659 (E_RNA) where: Base-Base interactions energy: -549.360 where: short stacking energy: -222.124 Base-Backbone interact. energy: -1.066 local terms energy: -238.872058 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -64.106 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -753.248685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.248685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.785448 (E_RNA) where: Base-Base interactions energy: -530.968 where: short stacking energy: -218.522 Base-Backbone interact. energy: 2.113 local terms energy: -224.929875 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -682.056725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.056725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.314395 (E_RNA) where: Base-Base interactions energy: -486.841 where: short stacking energy: -196.854 Base-Backbone interact. energy: -0.831 local terms energy: -197.642314 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -618.547281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.547281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.326760 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -153.688 Base-Backbone interact. energy: -1.002 local terms energy: -199.317662 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -649.899991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.899991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.985091 (E_RNA) where: Base-Base interactions energy: -451.587 where: short stacking energy: -174.403 Base-Backbone interact. energy: 1.685 local terms energy: -201.793825 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -906.942896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.942896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.319166 (E_RNA) where: Base-Base interactions energy: -627.222 where: short stacking energy: -263.293 Base-Backbone interact. energy: -0.107 local terms energy: -279.990271 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -869.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.150139 (E_RNA) where: Base-Base interactions energy: -597.154 where: short stacking energy: -263.696 Base-Backbone interact. energy: -0.335 local terms energy: -273.661625 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -84.032 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -864.692879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.692879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.751289 (E_RNA) where: Base-Base interactions energy: -601.150 where: short stacking energy: -251.959 Base-Backbone interact. energy: 0.340 local terms energy: -264.940706 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -69.957 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -824.322886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.322886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.896193 (E_RNA) where: Base-Base interactions energy: -577.567 where: short stacking energy: -229.291 Base-Backbone interact. energy: -1.058 local terms energy: -246.271254 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -65.459 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -805.335372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.335372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.718133 (E_RNA) where: Base-Base interactions energy: -558.792 where: short stacking energy: -224.522 Base-Backbone interact. energy: -0.773 local terms energy: -247.152311 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -61.261 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -747.050475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.050475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.278019 (E_RNA) where: Base-Base interactions energy: -514.882 where: short stacking energy: -199.329 Base-Backbone interact. energy: 0.210 local terms energy: -233.606442 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -55.498 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -773.594650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.594650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.071562 (E_RNA) where: Base-Base interactions energy: -533.038 where: short stacking energy: -219.368 Base-Backbone interact. energy: 0.661 local terms energy: -242.694897 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -64.422 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -696.506725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.506725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.593048 (E_RNA) where: Base-Base interactions energy: -476.091 where: short stacking energy: -192.823 Base-Backbone interact. energy: -2.462 local terms energy: -222.039715 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -598.313995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723058 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -164.726 Base-Backbone interact. energy: 1.352 local terms energy: -205.547166 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -660.971687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.971687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.516893 (E_RNA) where: Base-Base interactions energy: -473.252 where: short stacking energy: -184.714 Base-Backbone interact. energy: 3.317 local terms energy: -191.582003 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -904.855792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.855792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.281536 (E_RNA) where: Base-Base interactions energy: -614.773 where: short stacking energy: -256.215 Base-Backbone interact. energy: -0.151 local terms energy: -290.357778 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -874.887383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.887383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.387524 (E_RNA) where: Base-Base interactions energy: -603.094 where: short stacking energy: -251.499 Base-Backbone interact. energy: -2.028 local terms energy: -271.265686 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -837.068879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.068879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.004180 (E_RNA) where: Base-Base interactions energy: -574.510 where: short stacking energy: -236.212 Base-Backbone interact. energy: -0.701 local terms energy: -262.792457 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -66.213 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -814.182338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.182338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.713673 (E_RNA) where: Base-Base interactions energy: -562.406 where: short stacking energy: -240.517 Base-Backbone interact. energy: 1.018 local terms energy: -253.326038 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -828.432075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.432075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.763416 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -236.930 Base-Backbone interact. energy: -1.026 local terms energy: -254.966260 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -738.503342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.932900 (E_RNA) where: Base-Base interactions energy: -507.355 where: short stacking energy: -196.540 Base-Backbone interact. energy: -0.323 local terms energy: -231.254378 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -776.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.380692 (E_RNA) where: Base-Base interactions energy: -533.985 where: short stacking energy: -230.705 Base-Backbone interact. energy: 1.590 local terms energy: -245.985907 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -70.087 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -658.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.722432 (E_RNA) where: Base-Base interactions energy: -477.239 where: short stacking energy: -182.822 Base-Backbone interact. energy: -0.912 local terms energy: -181.571392 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -45.055 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -698.718339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.718339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.571722 (E_RNA) where: Base-Base interactions energy: -484.794 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.590 local terms energy: -216.136466 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -599.536584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903379 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -153.146 Base-Backbone interact. energy: 0.375 local terms energy: -189.855888 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -866.861669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.861669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.272332 (E_RNA) where: Base-Base interactions energy: -589.940 where: short stacking energy: -254.921 Base-Backbone interact. energy: -0.016 local terms energy: -277.316364 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -73.048 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -866.182164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.182164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.384370 (E_RNA) where: Base-Base interactions energy: -604.292 where: short stacking energy: -247.243 Base-Backbone interact. energy: -0.736 local terms energy: -263.355703 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -74.526 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -837.694981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.694981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.686761 (E_RNA) where: Base-Base interactions energy: -582.095 where: short stacking energy: -234.400 Base-Backbone interact. energy: -0.443 local terms energy: -256.148843 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -70.611 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -825.726454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.726454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.041062 (E_RNA) where: Base-Base interactions energy: -577.316 where: short stacking energy: -238.341 Base-Backbone interact. energy: -0.552 local terms energy: -249.173092 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -67.343 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -802.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.738607 (E_RNA) where: Base-Base interactions energy: -549.904 where: short stacking energy: -211.439 Base-Backbone interact. energy: -0.935 local terms energy: -251.899721 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -62.810 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -809.756559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.756559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.226060 (E_RNA) where: Base-Base interactions energy: -567.361 where: short stacking energy: -228.646 Base-Backbone interact. energy: -0.721 local terms energy: -242.143318 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -738.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.207166 (E_RNA) where: Base-Base interactions energy: -520.221 where: short stacking energy: -201.542 Base-Backbone interact. energy: -0.069 local terms energy: -218.917114 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -694.399260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.399260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344499 (E_RNA) where: Base-Base interactions energy: -466.107 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.268 local terms energy: -228.969235 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -52.609 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -692.595136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.595136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.573214 (E_RNA) where: Base-Base interactions energy: -483.757 where: short stacking energy: -188.304 Base-Backbone interact. energy: 1.504 local terms energy: -212.320525 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 1.978 (S_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: 263 Temperature: 1.350000 Total energy: -618.377315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.666641 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -167.180 Base-Backbone interact. energy: -1.309 local terms energy: -199.717127 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -878.914452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.914452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.286006 (E_RNA) where: Base-Base interactions energy: -603.876 where: short stacking energy: -269.731 Base-Backbone interact. energy: -0.994 local terms energy: -274.416316 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -871.938827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.938827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.682320 (E_RNA) where: Base-Base interactions energy: -589.878 where: short stacking energy: -242.600 Base-Backbone interact. energy: -0.757 local terms energy: -283.046908 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 1.743 (S_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: 264 Temperature: 1.000000 Total energy: -848.776915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.776915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.271702 (E_RNA) where: Base-Base interactions energy: -592.189 where: short stacking energy: -238.382 Base-Backbone interact. energy: -0.551 local terms energy: -257.532297 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -72.931 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: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -816.076287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.076287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.620677 (E_RNA) where: Base-Base interactions energy: -567.039 where: short stacking energy: -228.621 Base-Backbone interact. energy: -1.276 local terms energy: -248.305253 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -801.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.862210 (E_RNA) where: Base-Base interactions energy: -555.643 where: short stacking energy: -218.704 Base-Backbone interact. energy: 0.096 local terms energy: -246.315915 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -796.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.095814 (E_RNA) where: Base-Base interactions energy: -532.468 where: short stacking energy: -213.979 Base-Backbone interact. energy: -1.320 local terms energy: -263.307392 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -726.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.241977 (E_RNA) where: Base-Base interactions energy: -508.640 where: short stacking energy: -199.406 Base-Backbone interact. energy: 0.181 local terms energy: -218.782692 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -51.559 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -696.905971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.905971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.951382 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -193.999 Base-Backbone interact. energy: 0.883 local terms energy: -208.632317 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -605.564898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.242829 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -172.310 Base-Backbone interact. energy: 0.762 local terms energy: -195.503534 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -623.158409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.158409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.324775 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -159.832 Base-Backbone interact. energy: 1.279 local terms energy: -191.942190 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -884.907865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.907865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.006651 (E_RNA) where: Base-Base interactions energy: -607.724 where: short stacking energy: -264.041 Base-Backbone interact. energy: -0.355 local terms energy: -278.927471 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -76.104 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: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -860.480763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.480763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.993100 (E_RNA) where: Base-Base interactions energy: -596.582 where: short stacking energy: -236.901 Base-Backbone interact. energy: 0.050 local terms energy: -264.461201 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -72.071 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -853.336285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.336285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.595822 (E_RNA) where: Base-Base interactions energy: -592.787 where: short stacking energy: -243.631 Base-Backbone interact. energy: -0.105 local terms energy: -262.703819 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -75.895 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -809.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.167099 (E_RNA) where: Base-Base interactions energy: -574.299 where: short stacking energy: -226.771 Base-Backbone interact. energy: -0.910 local terms energy: -234.958649 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -799.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.902202 (E_RNA) where: Base-Base interactions energy: -561.572 where: short stacking energy: -224.168 Base-Backbone interact. energy: -0.301 local terms energy: -238.028623 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -68.795 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -788.360517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.360517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.666762 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -227.098 Base-Backbone interact. energy: 0.440 local terms energy: -235.892654 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -732.277132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.277132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.344436 (E_RNA) where: Base-Base interactions energy: -493.135 where: short stacking energy: -189.310 Base-Backbone interact. energy: 0.613 local terms energy: -240.822154 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 1.067 (S_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: 265 Temperature: 1.250000 Total energy: -700.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.506103 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -182.976 Base-Backbone interact. energy: 0.266 local terms energy: -227.754646 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -46.753 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -647.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.868098 (E_RNA) where: Base-Base interactions energy: -475.688 where: short stacking energy: -187.123 Base-Backbone interact. energy: 0.088 local terms energy: -178.268382 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -609.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150701 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -154.730 Base-Backbone interact. energy: 2.265 local terms energy: -207.877309 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -894.331238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.331238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.646846 (E_RNA) where: Base-Base interactions energy: -606.811 where: short stacking energy: -256.870 Base-Backbone interact. energy: -0.196 local terms energy: -287.639866 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -76.480 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -855.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.622420 (E_RNA) where: Base-Base interactions energy: -599.923 where: short stacking energy: -254.483 Base-Backbone interact. energy: 1.146 local terms energy: -256.845548 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -65.874 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -852.469465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.469465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.249916 (E_RNA) where: Base-Base interactions energy: -593.262 where: short stacking energy: -256.014 Base-Backbone interact. energy: -1.140 local terms energy: -259.848220 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -74.306 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -814.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.685356 (E_RNA) where: Base-Base interactions energy: -548.443 where: short stacking energy: -224.384 Base-Backbone interact. energy: -0.908 local terms energy: -266.334333 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 1.482 (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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -811.170324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.170324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.872368 (E_RNA) where: Base-Base interactions energy: -568.772 where: short stacking energy: -227.039 Base-Backbone interact. energy: 0.840 local terms energy: -243.940317 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -763.127285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.127285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.559844 (E_RNA) where: Base-Base interactions energy: -520.306 where: short stacking energy: -211.325 Base-Backbone interact. energy: -0.601 local terms energy: -243.652936 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -63.812 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -755.403262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.403262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.917654 (E_RNA) where: Base-Base interactions energy: -528.607 where: short stacking energy: -217.417 Base-Backbone interact. energy: 0.418 local terms energy: -228.728589 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -68.594 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -687.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.965300 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -179.349 Base-Backbone interact. energy: -0.465 local terms energy: -212.056355 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.166 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -636.328402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.328402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.043231 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.662 local terms energy: -197.912197 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -595.350960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.127239 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -155.900 Base-Backbone interact. energy: -1.081 local terms energy: -183.124876 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -884.330865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.330865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.805161 (E_RNA) where: Base-Base interactions energy: -605.856 where: short stacking energy: -252.793 Base-Backbone interact. energy: -0.696 local terms energy: -278.253422 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -76.170 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: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -843.590773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.590773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.205395 (E_RNA) where: Base-Base interactions energy: -584.327 where: short stacking energy: -239.808 Base-Backbone interact. energy: -0.486 local terms energy: -259.391542 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -74.573 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -828.886676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.886676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.502137 (E_RNA) where: Base-Base interactions energy: -573.910 where: short stacking energy: -242.947 Base-Backbone interact. energy: -0.794 local terms energy: -254.798739 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -70.091 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -805.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.153498 (E_RNA) where: Base-Base interactions energy: -555.391 where: short stacking energy: -230.676 Base-Backbone interact. energy: -1.188 local terms energy: -249.573671 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -813.321505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.321505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.302685 (E_RNA) where: Base-Base interactions energy: -566.953 where: short stacking energy: -234.876 Base-Backbone interact. energy: -0.636 local terms energy: -246.713351 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -70.752 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -776.307787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.307787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.689336 (E_RNA) where: Base-Base interactions energy: -544.330 where: short stacking energy: -218.989 Base-Backbone interact. energy: -0.303 local terms energy: -235.081053 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -746.919255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.919255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.441223 (E_RNA) where: Base-Base interactions energy: -511.408 where: short stacking energy: -207.904 Base-Backbone interact. energy: -1.327 local terms energy: -237.113454 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -679.098778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.098778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.943398 (E_RNA) where: Base-Base interactions energy: -476.993 where: short stacking energy: -180.266 Base-Backbone interact. energy: 0.163 local terms energy: -204.113092 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -614.797924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349412 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -173.848 Base-Backbone interact. energy: 2.663 local terms energy: -204.538259 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 5.551 (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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -598.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992490 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -182.591 Base-Backbone interact. energy: 2.131 local terms energy: -180.300238 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -866.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.438515 (E_RNA) where: Base-Base interactions energy: -590.478 where: short stacking energy: -237.030 Base-Backbone interact. energy: -0.068 local terms energy: -276.892576 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -73.093 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -866.586671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.586671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.097292 (E_RNA) where: Base-Base interactions energy: -588.706 where: short stacking energy: -253.455 Base-Backbone interact. energy: 0.186 local terms energy: -278.577967 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -73.067 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -836.900821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.900821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.643768 (E_RNA) where: Base-Base interactions energy: -581.935 where: short stacking energy: -226.024 Base-Backbone interact. energy: -1.402 local terms energy: -254.306779 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -808.624084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.624084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.078825 (E_RNA) where: Base-Base interactions energy: -561.861 where: short stacking energy: -238.675 Base-Backbone interact. energy: 1.548 local terms energy: -248.765801 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -803.302268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.302268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.921961 (E_RNA) where: Base-Base interactions energy: -554.958 where: short stacking energy: -228.258 Base-Backbone interact. energy: -0.199 local terms energy: -248.764859 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -76.017 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -766.921881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.921881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.876230 (E_RNA) where: Base-Base interactions energy: -526.374 where: short stacking energy: -203.157 Base-Backbone interact. energy: 2.368 local terms energy: -243.869431 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -64.694 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -730.072112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.072112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.522055 (E_RNA) where: Base-Base interactions energy: -494.978 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.990 local terms energy: -235.554501 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -56.565 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -732.570270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.570270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.316808 (E_RNA) where: Base-Base interactions energy: -506.362 where: short stacking energy: -207.527 Base-Backbone interact. energy: -1.133 local terms energy: -225.822220 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -58.386 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -619.661943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.661943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.373864 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -177.460 Base-Backbone interact. energy: 0.614 local terms energy: -177.887927 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -583.810132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.687098 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.178 local terms energy: -202.841222 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -882.675868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.249203 (E_RNA) where: Base-Base interactions energy: -612.774 where: short stacking energy: -257.526 Base-Backbone interact. energy: -0.406 local terms energy: -270.482562 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -859.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.861383 (E_RNA) where: Base-Base interactions energy: -585.027 where: short stacking energy: -245.488 Base-Backbone interact. energy: -0.552 local terms energy: -275.282218 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -76.722 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -853.185881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.185881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.524870 (E_RNA) where: Base-Base interactions energy: -585.640 where: short stacking energy: -243.017 Base-Backbone interact. energy: 0.219 local terms energy: -269.103408 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -73.266 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -806.518791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.518791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.370970 (E_RNA) where: Base-Base interactions energy: -548.196 where: short stacking energy: -233.795 Base-Backbone interact. energy: -0.765 local terms energy: -258.409427 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -68.846 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -790.183239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.183239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.567517 (E_RNA) where: Base-Base interactions energy: -556.478 where: short stacking energy: -213.024 Base-Backbone interact. energy: -0.466 local terms energy: -233.623949 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -49.261 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -767.047346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.047346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.597388 (E_RNA) where: Base-Base interactions energy: -514.890 where: short stacking energy: -210.108 Base-Backbone interact. energy: -0.985 local terms energy: -251.722782 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -733.679883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.938786 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -199.508 Base-Backbone interact. energy: 0.025 local terms energy: -225.978572 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -51.670 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -740.395358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.395358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.228440 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -206.816 Base-Backbone interact. energy: -0.652 local terms energy: -237.729334 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -605.955495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968746 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -167.052 Base-Backbone interact. energy: 0.325 local terms energy: -189.231506 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -588.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097032 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.595 local terms energy: -197.750378 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 14.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -867.135930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.135930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.013731 (E_RNA) where: Base-Base interactions energy: -603.534 where: short stacking energy: -249.150 Base-Backbone interact. energy: 0.266 local terms energy: -264.745933 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -69.192 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: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -870.536462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.536462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.111329 (E_RNA) where: Base-Base interactions energy: -589.498 where: short stacking energy: -265.645 Base-Backbone interact. energy: -0.152 local terms energy: -281.461122 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -822.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.727789 (E_RNA) where: Base-Base interactions energy: -580.199 where: short stacking energy: -230.742 Base-Backbone interact. energy: -0.178 local terms energy: -243.350697 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -63.061 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -837.968001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.968001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.602226 (E_RNA) where: Base-Base interactions energy: -585.557 where: short stacking energy: -236.147 Base-Backbone interact. energy: -0.222 local terms energy: -253.823884 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -793.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.625682 (E_RNA) where: Base-Base interactions energy: -540.167 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.393 local terms energy: -254.066509 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -76.674 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -765.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804686 (E_RNA) where: Base-Base interactions energy: -539.715 where: short stacking energy: -215.236 Base-Backbone interact. energy: -0.655 local terms energy: -226.434524 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -743.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.636683 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -197.518 Base-Backbone interact. energy: 0.473 local terms energy: -230.216221 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -704.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.385042 (E_RNA) where: Base-Base interactions energy: -498.521 where: short stacking energy: -185.769 Base-Backbone interact. energy: -1.113 local terms energy: -205.750597 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.137 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -653.007304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.306590 (E_RNA) where: Base-Base interactions energy: -452.537 where: short stacking energy: -173.951 Base-Backbone interact. energy: 0.144 local terms energy: -208.913989 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 8.299 (S_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: 270 Temperature: 1.350000 Total energy: -590.124660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133760 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -157.516 Base-Backbone interact. energy: 2.840 local terms energy: -188.261204 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 7.009 (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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -876.331686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.331686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.511818 (E_RNA) where: Base-Base interactions energy: -597.492 where: short stacking energy: -253.827 Base-Backbone interact. energy: 1.805 local terms energy: -282.959233 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -865.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.364311 (E_RNA) where: Base-Base interactions energy: -597.688 where: short stacking energy: -242.967 Base-Backbone interact. energy: -1.016 local terms energy: -268.660114 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -74.982 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -829.901272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.901272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.419721 (E_RNA) where: Base-Base interactions energy: -559.328 where: short stacking energy: -230.884 Base-Backbone interact. energy: -0.965 local terms energy: -270.126741 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -827.435360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.435360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.692590 (E_RNA) where: Base-Base interactions energy: -580.963 where: short stacking energy: -237.214 Base-Backbone interact. energy: -0.136 local terms energy: -247.593865 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -796.643742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.643742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.339495 (E_RNA) where: Base-Base interactions energy: -542.969 where: short stacking energy: -229.605 Base-Backbone interact. energy: 0.260 local terms energy: -256.629733 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -764.804171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.804171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.380545 (E_RNA) where: Base-Base interactions energy: -530.594 where: short stacking energy: -213.894 Base-Backbone interact. energy: -0.460 local terms energy: -234.325786 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -745.640759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.640759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.455738 (E_RNA) where: Base-Base interactions energy: -511.998 where: short stacking energy: -210.940 Base-Backbone interact. energy: -0.795 local terms energy: -233.662322 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -60.978 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -698.165162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.165162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.579953 (E_RNA) where: Base-Base interactions energy: -482.786 where: short stacking energy: -176.996 Base-Backbone interact. energy: 1.049 local terms energy: -217.843522 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -56.277 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -632.988050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.988050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.407046 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.885 local terms energy: -196.727363 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -559.926326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.926326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289721 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -149.396 Base-Backbone interact. energy: 0.361 local terms energy: -188.096437 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 9.363 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -886.738951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.738951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.746013 (E_RNA) where: Base-Base interactions energy: -614.845 where: short stacking energy: -265.484 Base-Backbone interact. energy: 0.854 local terms energy: -273.754721 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -77.672 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -871.777959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.777959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.636979 (E_RNA) where: Base-Base interactions energy: -604.777 where: short stacking energy: -258.157 Base-Backbone interact. energy: -0.845 local terms energy: -268.014703 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 1.859 (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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -859.188489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.188489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.931211 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -238.372 Base-Backbone interact. energy: -1.767 local terms energy: -275.330387 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -815.664095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.664095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.564935 (E_RNA) where: Base-Base interactions energy: -561.922 where: short stacking energy: -216.206 Base-Backbone interact. energy: -1.093 local terms energy: -253.549916 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -64.320 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -798.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.608567 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -231.053 Base-Backbone interact. energy: 0.038 local terms energy: -257.285730 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -778.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.188054 (E_RNA) where: Base-Base interactions energy: -541.908 where: short stacking energy: -202.542 Base-Backbone interact. energy: -0.905 local terms energy: -236.374560 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -55.327 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -757.054139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.054139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.453893 (E_RNA) where: Base-Base interactions energy: -521.267 where: short stacking energy: -217.462 Base-Backbone interact. energy: -0.717 local terms energy: -236.469424 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -60.484 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -705.241820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.173920 (E_RNA) where: Base-Base interactions energy: -491.335 where: short stacking energy: -187.608 Base-Backbone interact. energy: -1.063 local terms energy: -213.775853 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.163 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -597.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713395 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.158 local terms energy: -180.505935 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -621.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.759257 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.802 local terms energy: -220.483399 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 11.156 (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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -897.549960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.549960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.887119 (E_RNA) where: Base-Base interactions energy: -610.311 where: short stacking energy: -253.366 Base-Backbone interact. energy: -0.791 local terms energy: -286.785547 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -76.628 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -883.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.282864 (E_RNA) where: Base-Base interactions energy: -602.736 where: short stacking energy: -260.274 Base-Backbone interact. energy: -1.058 local terms energy: -280.488598 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -79.887 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -852.169495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.169495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.448083 (E_RNA) where: Base-Base interactions energy: -594.083 where: short stacking energy: -242.719 Base-Backbone interact. energy: -0.997 local terms energy: -258.368685 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -821.045351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.045351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.344400 (E_RNA) where: Base-Base interactions energy: -562.490 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.943 local terms energy: -257.911936 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -804.697097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.139903 (E_RNA) where: Base-Base interactions energy: -552.448 where: short stacking energy: -230.117 Base-Backbone interact. energy: 0.952 local terms energy: -253.644115 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -68.823 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -774.807254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.807254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.176517 (E_RNA) where: Base-Base interactions energy: -548.628 where: short stacking energy: -204.521 Base-Backbone interact. energy: -0.764 local terms energy: -225.784741 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -54.165 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -742.171946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.899236 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -197.243 Base-Backbone interact. energy: -1.119 local terms energy: -232.089202 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -712.166400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.704048 (E_RNA) where: Base-Base interactions energy: -491.530 where: short stacking energy: -186.498 Base-Backbone interact. energy: 1.099 local terms energy: -222.272468 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -590.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469484 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.689 local terms energy: -182.430591 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 10.759 (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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -628.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.730840 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -177.747 Base-Backbone interact. energy: 0.408 local terms energy: -183.114514 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -46.246 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -893.905910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.905910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.108341 (E_RNA) where: Base-Base interactions energy: -607.738 where: short stacking energy: -268.673 Base-Backbone interact. energy: 2.985 local terms energy: -289.355305 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -878.059956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.059956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.574042 (E_RNA) where: Base-Base interactions energy: -589.979 where: short stacking energy: -247.918 Base-Backbone interact. energy: -0.044 local terms energy: -288.551927 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -76.195 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -853.786179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.786179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.756022 (E_RNA) where: Base-Base interactions energy: -593.064 where: short stacking energy: -251.663 Base-Backbone interact. energy: -1.278 local terms energy: -260.413666 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -75.568 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -822.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.047110 (E_RNA) where: Base-Base interactions energy: -552.774 where: short stacking energy: -224.041 Base-Backbone interact. energy: -0.876 local terms energy: -269.397193 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -66.839 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: 274 Temperature: 1.100000 Total energy: -791.377620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.377620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.702277 (E_RNA) where: Base-Base interactions energy: -540.232 where: short stacking energy: -212.420 Base-Backbone interact. energy: 1.440 local terms energy: -252.910253 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -752.540742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.540742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.936785 (E_RNA) where: Base-Base interactions energy: -507.022 where: short stacking energy: -202.289 Base-Backbone interact. energy: 0.727 local terms energy: -247.641632 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -741.801263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.801263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.174952 (E_RNA) where: Base-Base interactions energy: -523.521 where: short stacking energy: -213.838 Base-Backbone interact. energy: -1.753 local terms energy: -217.900950 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -56.815 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -726.357710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.357710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.446575 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -207.043 Base-Backbone interact. energy: 0.354 local terms energy: -226.444919 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -59.224 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -667.819098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.819098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.353983 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -191.826 Base-Backbone interact. energy: -1.419 local terms energy: -214.853974 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -602.427064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.833411 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.780 local terms energy: -199.758286 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -881.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.228177 (E_RNA) where: Base-Base interactions energy: -597.859 where: short stacking energy: -246.069 Base-Backbone interact. energy: -1.312 local terms energy: -283.057442 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -80.384 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -894.993060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.993060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.214203 (E_RNA) where: Base-Base interactions energy: -615.985 where: short stacking energy: -249.755 Base-Backbone interact. energy: 0.000 local terms energy: -281.229632 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -77.945 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -859.131673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.131673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.968118 (E_RNA) where: Base-Base interactions energy: -602.872 where: short stacking energy: -248.078 Base-Backbone interact. energy: 1.085 local terms energy: -259.181609 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -72.004 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -790.891028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.891028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.609318 (E_RNA) where: Base-Base interactions energy: -533.516 where: short stacking energy: -213.998 Base-Backbone interact. energy: -1.116 local terms energy: -256.977737 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -62.962 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -774.231250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.442675 (E_RNA) where: Base-Base interactions energy: -537.092 where: short stacking energy: -224.981 Base-Backbone interact. energy: -0.261 local terms energy: -238.089376 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -61.808 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -752.823949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.654165 (E_RNA) where: Base-Base interactions energy: -523.643 where: short stacking energy: -216.073 Base-Backbone interact. energy: -1.821 local terms energy: -228.190061 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -752.046300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.382079 (E_RNA) where: Base-Base interactions energy: -517.768 where: short stacking energy: -202.183 Base-Backbone interact. energy: -0.900 local terms energy: -234.713903 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -59.401 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -727.388889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.388889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.051325 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.205 local terms energy: -208.987299 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -652.606746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.606746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.508547 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -172.435 Base-Backbone interact. energy: -1.028 local terms energy: -191.222560 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -582.095594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365571 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.391 local terms energy: -178.195950 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -908.320998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.320998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.327017 (E_RNA) where: Base-Base interactions energy: -619.369 where: short stacking energy: -272.275 Base-Backbone interact. energy: -0.372 local terms energy: -289.585511 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -80.397 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -846.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.301230 (E_RNA) where: Base-Base interactions energy: -587.694 where: short stacking energy: -236.191 Base-Backbone interact. energy: -0.516 local terms energy: -259.382587 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -837.283991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.283991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.476446 (E_RNA) where: Base-Base interactions energy: -581.123 where: short stacking energy: -237.284 Base-Backbone interact. energy: -1.056 local terms energy: -256.297009 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -70.201 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: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -793.089528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.089528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.952922 (E_RNA) where: Base-Base interactions energy: -543.503 where: short stacking energy: -234.673 Base-Backbone interact. energy: -0.190 local terms energy: -250.259116 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -69.281 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -797.829152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.989279 (E_RNA) where: Base-Base interactions energy: -557.043 where: short stacking energy: -240.469 Base-Backbone interact. energy: -1.166 local terms energy: -240.780917 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -67.153 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -748.015914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.015914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.334319 (E_RNA) where: Base-Base interactions energy: -508.150 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.838 local terms energy: -240.345992 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -60.079 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -735.591838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.591838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.356129 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.385 local terms energy: -235.299036 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -66.137 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -703.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.549538 (E_RNA) where: Base-Base interactions energy: -487.222 where: short stacking energy: -203.947 Base-Backbone interact. energy: 0.690 local terms energy: -218.017907 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -53.930 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -678.375809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.375809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.998107 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -185.236 Base-Backbone interact. energy: -0.412 local terms energy: -201.718832 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -50.412 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -601.162212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.330834 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -170.527 Base-Backbone interact. energy: 1.545 local terms energy: -205.737535 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -892.553474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.553474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.858530 (E_RNA) where: Base-Base interactions energy: -616.337 where: short stacking energy: -261.641 Base-Backbone interact. energy: -1.032 local terms energy: -277.489684 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -82.047 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -856.958588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.958588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.880191 (E_RNA) where: Base-Base interactions energy: -590.239 where: short stacking energy: -246.199 Base-Backbone interact. energy: -0.577 local terms energy: -267.064327 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -68.629 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -859.780342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.780342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.492463 (E_RNA) where: Base-Base interactions energy: -582.937 where: short stacking energy: -242.997 Base-Backbone interact. energy: -1.154 local terms energy: -277.031692 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -801.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.380962 (E_RNA) where: Base-Base interactions energy: -549.137 where: short stacking energy: -227.710 Base-Backbone interact. energy: 1.132 local terms energy: -254.375148 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -67.404 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -795.259985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.259985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.015787 (E_RNA) where: Base-Base interactions energy: -557.119 where: short stacking energy: -220.963 Base-Backbone interact. energy: 0.328 local terms energy: -239.224935 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -736.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.041838 (E_RNA) where: Base-Base interactions energy: -497.548 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.922 local terms energy: -238.571584 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -64.924 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -748.650870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.650870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.810972 (E_RNA) where: Base-Base interactions energy: -513.409 where: short stacking energy: -202.173 Base-Backbone interact. energy: -1.135 local terms energy: -234.267105 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -708.779693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.779693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.488446 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -188.979 Base-Backbone interact. energy: 1.450 local terms energy: -232.628795 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -58.963 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -647.446604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.446604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.020461 (E_RNA) where: Base-Base interactions energy: -455.284 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.695 local terms energy: -201.041618 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -618.897272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.303555 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -157.119 Base-Backbone interact. energy: 0.364 local terms energy: -186.573207 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -884.336126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.336126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.487567 (E_RNA) where: Base-Base interactions energy: -612.767 where: short stacking energy: -262.716 Base-Backbone interact. energy: -0.054 local terms energy: -273.747589 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -847.125723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.125723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.586245 (E_RNA) where: Base-Base interactions energy: -581.683 where: short stacking energy: -241.112 Base-Backbone interact. energy: -0.850 local terms energy: -265.052870 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -850.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.488558 (E_RNA) where: Base-Base interactions energy: -594.790 where: short stacking energy: -243.167 Base-Backbone interact. energy: 0.430 local terms energy: -257.128218 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -77.135 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -803.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.466182 (E_RNA) where: Base-Base interactions energy: -541.283 where: short stacking energy: -240.080 Base-Backbone interact. energy: -0.594 local terms energy: -262.588854 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -67.708 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -786.270307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.270307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.686233 (E_RNA) where: Base-Base interactions energy: -541.176 where: short stacking energy: -212.454 Base-Backbone interact. energy: 0.257 local terms energy: -245.767160 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -62.947 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: 278 Temperature: 1.150000 Total energy: -750.898232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.898232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.464411 (E_RNA) where: Base-Base interactions energy: -522.757 where: short stacking energy: -215.611 Base-Backbone interact. energy: -0.964 local terms energy: -227.744027 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -749.751628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.753623 (E_RNA) where: Base-Base interactions energy: -498.184 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.172 local terms energy: -252.397345 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -58.880 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -696.297273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.297273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.664505 (E_RNA) where: Base-Base interactions energy: -497.235 where: short stacking energy: -186.436 Base-Backbone interact. energy: 0.897 local terms energy: -202.327015 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -654.974347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.974347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.533558 (E_RNA) where: Base-Base interactions energy: -476.233 where: short stacking energy: -197.686 Base-Backbone interact. energy: -2.227 local terms energy: -187.074114 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -620.252445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.252445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.596972 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.592 local terms energy: -186.723482 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -883.360147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.360147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.708038 (E_RNA) where: Base-Base interactions energy: -614.818 where: short stacking energy: -259.152 Base-Backbone interact. energy: -0.017 local terms energy: -269.204880 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -866.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.308972 (E_RNA) where: Base-Base interactions energy: -597.557 where: short stacking energy: -260.225 Base-Backbone interact. energy: -0.619 local terms energy: -270.132958 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -77.366 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -842.986673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.986673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.708774 (E_RNA) where: Base-Base interactions energy: -573.235 where: short stacking energy: -239.129 Base-Backbone interact. energy: -0.506 local terms energy: -269.967389 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -75.067 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -833.674325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.674325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.985423 (E_RNA) where: Base-Base interactions energy: -586.984 where: short stacking energy: -245.440 Base-Backbone interact. energy: -0.481 local terms energy: -247.520470 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -776.717984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.960050 (E_RNA) where: Base-Base interactions energy: -543.330 where: short stacking energy: -227.436 Base-Backbone interact. energy: 1.592 local terms energy: -236.221985 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -59.281 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -768.464461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.464461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.197745 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -237.131 Base-Backbone interact. energy: -3.478 local terms energy: -228.750406 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -68.923 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -741.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.837733 (E_RNA) where: Base-Base interactions energy: -508.838 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.889 local terms energy: -233.110143 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -715.287960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.287960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.150634 (E_RNA) where: Base-Base interactions energy: -488.225 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.970 local terms energy: -228.955516 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -655.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.786499 (E_RNA) where: Base-Base interactions energy: -461.072 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.848 local terms energy: -194.866841 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -602.386695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119668 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -169.769 Base-Backbone interact. energy: 1.557 local terms energy: -179.303939 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -40.359 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -860.649117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.649117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.247157 (E_RNA) where: Base-Base interactions energy: -606.082 where: short stacking energy: -249.159 Base-Backbone interact. energy: -0.415 local terms energy: -255.831278 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -859.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.525267 (E_RNA) where: Base-Base interactions energy: -601.173 where: short stacking energy: -236.413 Base-Backbone interact. energy: -0.062 local terms energy: -259.460169 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -860.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.634281 (E_RNA) where: Base-Base interactions energy: -588.970 where: short stacking energy: -251.291 Base-Backbone interact. energy: -1.713 local terms energy: -270.950986 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -75.907 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -813.909415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.909415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.214470 (E_RNA) where: Base-Base interactions energy: -558.345 where: short stacking energy: -224.286 Base-Backbone interact. energy: 0.635 local terms energy: -257.505172 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -66.129 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -792.440011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.293468 (E_RNA) where: Base-Base interactions energy: -544.067 where: short stacking energy: -225.860 Base-Backbone interact. energy: -0.709 local terms energy: -248.516896 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -62.960 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -762.302454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.302454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.071188 (E_RNA) where: Base-Base interactions energy: -531.847 where: short stacking energy: -206.152 Base-Backbone interact. energy: -0.714 local terms energy: -231.510268 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -61.117 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -748.862030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.862030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.770531 (E_RNA) where: Base-Base interactions energy: -519.195 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.029 local terms energy: -230.547476 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -53.929 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -725.385205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.385205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.048242 (E_RNA) where: Base-Base interactions energy: -499.962 where: short stacking energy: -193.855 Base-Backbone interact. energy: 0.285 local terms energy: -226.370716 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -51.028 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -648.279251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.279251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.897578 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.906 local terms energy: -220.119566 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -636.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.322325 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -189.501 Base-Backbone interact. energy: 2.150 local terms energy: -189.836937 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 3.768 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -875.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.563984 (E_RNA) where: Base-Base interactions energy: -591.449 where: short stacking energy: -240.469 Base-Backbone interact. energy: -0.525 local terms energy: -284.662978 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -867.482113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.482113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.084471 (E_RNA) where: Base-Base interactions energy: -600.114 where: short stacking energy: -257.633 Base-Backbone interact. energy: -1.021 local terms energy: -267.366832 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -842.393406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.393406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.058886 (E_RNA) where: Base-Base interactions energy: -571.512 where: short stacking energy: -227.786 Base-Backbone interact. energy: -0.523 local terms energy: -272.023972 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -801.694825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.694825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.024521 (E_RNA) where: Base-Base interactions energy: -542.204 where: short stacking energy: -228.123 Base-Backbone interact. energy: -1.331 local terms energy: -259.489559 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -70.496 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -769.868193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.606368 (E_RNA) where: Base-Base interactions energy: -537.753 where: short stacking energy: -227.625 Base-Backbone interact. energy: -0.393 local terms energy: -232.460070 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -58.047 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -769.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.702792 (E_RNA) where: Base-Base interactions energy: -532.649 where: short stacking energy: -210.507 Base-Backbone interact. energy: -1.242 local terms energy: -237.218661 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -730.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.275527 (E_RNA) where: Base-Base interactions energy: -500.599 where: short stacking energy: -208.791 Base-Backbone interact. energy: -0.290 local terms energy: -230.387047 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -61.267 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -719.106862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.147529 (E_RNA) where: Base-Base interactions energy: -504.808 where: short stacking energy: -200.545 Base-Backbone interact. energy: -1.205 local terms energy: -214.134449 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -57.231 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -628.904788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.929047 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -159.248 Base-Backbone interact. energy: 1.055 local terms energy: -215.129971 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -40.993 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -662.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584726 (E_RNA) where: Base-Base interactions energy: -464.646 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.231 local terms energy: -199.708257 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -869.824130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.393139 (E_RNA) where: Base-Base interactions energy: -603.413 where: short stacking energy: -249.502 Base-Backbone interact. energy: -1.740 local terms energy: -266.552402 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -863.332815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.332815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.000953 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -263.950 Base-Backbone interact. energy: 1.147 local terms energy: -276.381202 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -74.235 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -854.625966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.087456 (E_RNA) where: Base-Base interactions energy: -586.333 where: short stacking energy: -244.691 Base-Backbone interact. energy: -0.639 local terms energy: -268.115788 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -79.486 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -829.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.134306 (E_RNA) where: Base-Base interactions energy: -582.511 where: short stacking energy: -233.708 Base-Backbone interact. energy: -1.764 local terms energy: -246.859484 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -783.940562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.940562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.600662 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -210.544 Base-Backbone interact. energy: -1.313 local terms energy: -249.861914 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -65.916 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -761.278153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.278153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.325655 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -218.232 Base-Backbone interact. energy: 0.833 local terms energy: -234.527339 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -727.271913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.271913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.887629 (E_RNA) where: Base-Base interactions energy: -501.014 where: short stacking energy: -198.363 Base-Backbone interact. energy: 0.830 local terms energy: -228.703297 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -741.258407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.258407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.145579 (E_RNA) where: Base-Base interactions energy: -522.369 where: short stacking energy: -202.964 Base-Backbone interact. energy: 0.298 local terms energy: -220.075041 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -58.222 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -682.514024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.514024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.962446 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.829 local terms energy: -230.085908 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -656.233275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.033947 (E_RNA) where: Base-Base interactions energy: -466.186 where: short stacking energy: -182.609 Base-Backbone interact. energy: -0.242 local terms energy: -190.606456 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -870.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.050826 (E_RNA) where: Base-Base interactions energy: -605.774 where: short stacking energy: -250.090 Base-Backbone interact. energy: -0.180 local terms energy: -265.097669 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -75.960 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -880.772204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.772204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.849203 (E_RNA) where: Base-Base interactions energy: -597.515 where: short stacking energy: -260.463 Base-Backbone interact. energy: -0.629 local terms energy: -283.705129 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -82.268 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -837.907034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.907034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.757446 (E_RNA) where: Base-Base interactions energy: -566.305 where: short stacking energy: -238.334 Base-Backbone interact. energy: -0.744 local terms energy: -271.708371 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -75.972 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -809.353945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.353945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.850813 (E_RNA) where: Base-Base interactions energy: -558.553 where: short stacking energy: -224.450 Base-Backbone interact. energy: -0.746 local terms energy: -250.551436 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -66.155 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -808.313658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.313658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.883315 (E_RNA) where: Base-Base interactions energy: -568.112 where: short stacking energy: -233.631 Base-Backbone interact. energy: 1.354 local terms energy: -242.124421 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -65.048 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -770.375637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.375637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.838545 (E_RNA) where: Base-Base interactions energy: -544.715 where: short stacking energy: -228.072 Base-Backbone interact. energy: -0.603 local terms energy: -225.520376 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -58.573 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -723.771296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.771296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.746761 (E_RNA) where: Base-Base interactions energy: -498.855 where: short stacking energy: -194.573 Base-Backbone interact. energy: -0.627 local terms energy: -225.265296 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -58.520 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -684.284722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.284722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.608872 (E_RNA) where: Base-Base interactions energy: -478.306 where: short stacking energy: -182.971 Base-Backbone interact. energy: 0.528 local terms energy: -211.831070 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -694.803599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.803599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.566515 (E_RNA) where: Base-Base interactions energy: -477.729 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.489 local terms energy: -217.348582 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -59.882 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -631.995309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.995309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.932745 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -173.814 Base-Backbone interact. energy: 0.743 local terms energy: -188.018755 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -42.284 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -903.451609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.451609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.167418 (E_RNA) where: Base-Base interactions energy: -614.264 where: short stacking energy: -258.918 Base-Backbone interact. energy: -0.332 local terms energy: -289.571177 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -80.705 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -862.854270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.854270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.288142 (E_RNA) where: Base-Base interactions energy: -585.743 where: short stacking energy: -243.321 Base-Backbone interact. energy: -0.142 local terms energy: -278.786384 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -848.197871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.197871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.128683 (E_RNA) where: Base-Base interactions energy: -585.191 where: short stacking energy: -231.629 Base-Backbone interact. energy: -1.117 local terms energy: -262.820918 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -67.152 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -792.895936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.895936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.697939 (E_RNA) where: Base-Base interactions energy: -553.028 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.492 local terms energy: -240.178056 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -62.106 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -800.644462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.644462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.609388 (E_RNA) where: Base-Base interactions energy: -546.778 where: short stacking energy: -227.593 Base-Backbone interact. energy: -0.825 local terms energy: -254.005829 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -770.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.528366 (E_RNA) where: Base-Base interactions energy: -520.547 where: short stacking energy: -225.613 Base-Backbone interact. energy: -0.976 local terms energy: -250.005893 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -61.241 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -727.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.189979 (E_RNA) where: Base-Base interactions energy: -519.167 where: short stacking energy: -196.284 Base-Backbone interact. energy: -1.231 local terms energy: -207.791610 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -685.253641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.253641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.322845 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.308 local terms energy: -210.865332 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 4.069 (S_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: 284 Temperature: 1.300000 Total energy: -709.670858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.670858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.575313 (E_RNA) where: Base-Base interactions energy: -479.656 where: short stacking energy: -198.965 Base-Backbone interact. energy: -0.627 local terms energy: -230.292450 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -65.805 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -631.840155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.840155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.896684 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.855 local terms energy: -207.288227 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -45.673 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -863.410128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.410128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.757253 (E_RNA) where: Base-Base interactions energy: -598.717 where: short stacking energy: -231.466 Base-Backbone interact. energy: -1.576 local terms energy: -263.463550 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -68.322 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -863.679063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.679063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.256269 (E_RNA) where: Base-Base interactions energy: -600.792 where: short stacking energy: -248.536 Base-Backbone interact. energy: 0.595 local terms energy: -264.060076 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -69.359 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -840.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.250511 (E_RNA) where: Base-Base interactions energy: -579.439 where: short stacking energy: -234.005 Base-Backbone interact. energy: -0.809 local terms energy: -262.002096 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -73.419 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -826.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.305613 (E_RNA) where: Base-Base interactions energy: -556.025 where: short stacking energy: -232.719 Base-Backbone interact. energy: -1.729 local terms energy: -269.551352 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -75.553 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -778.007332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.007332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.333823 (E_RNA) where: Base-Base interactions energy: -543.345 where: short stacking energy: -208.939 Base-Backbone interact. energy: -0.040 local terms energy: -234.948008 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -776.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.621055 (E_RNA) where: Base-Base interactions energy: -536.876 where: short stacking energy: -211.515 Base-Backbone interact. energy: -0.481 local terms energy: -240.264177 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -64.717 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -745.875098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.875098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.648814 (E_RNA) where: Base-Base interactions energy: -529.865 where: short stacking energy: -221.311 Base-Backbone interact. energy: 2.837 local terms energy: -219.621333 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -727.821933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.585514 (E_RNA) where: Base-Base interactions energy: -504.115 where: short stacking energy: -194.912 Base-Backbone interact. energy: 1.077 local terms energy: -225.548072 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -59.209 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -650.925249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.925249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.728769 (E_RNA) where: Base-Base interactions energy: -448.541 where: short stacking energy: -183.009 Base-Backbone interact. energy: 0.445 local terms energy: -206.632535 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -634.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.080451 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.467 local terms energy: -201.366790 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -877.164828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.164828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.421961 (E_RNA) where: Base-Base interactions energy: -594.922 where: short stacking energy: -246.866 Base-Backbone interact. energy: -0.168 local terms energy: -282.332393 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -74.851 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -862.115664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.115664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.965943 (E_RNA) where: Base-Base interactions energy: -583.851 where: short stacking energy: -234.733 Base-Backbone interact. energy: -0.267 local terms energy: -278.847098 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -72.206 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -877.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.343734 (E_RNA) where: Base-Base interactions energy: -602.281 where: short stacking energy: -248.584 Base-Backbone interact. energy: 0.140 local terms energy: -278.202334 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -811.557954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.075661 (E_RNA) where: Base-Base interactions energy: -554.259 where: short stacking energy: -227.247 Base-Backbone interact. energy: -0.840 local terms energy: -256.976564 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -784.313745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.313745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.165713 (E_RNA) where: Base-Base interactions energy: -553.622 where: short stacking energy: -223.612 Base-Backbone interact. energy: 1.059 local terms energy: -232.602994 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -58.656 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -771.285433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.285433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.433410 (E_RNA) where: Base-Base interactions energy: -542.881 where: short stacking energy: -212.167 Base-Backbone interact. energy: -1.310 local terms energy: -228.242492 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -65.758 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -758.931066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.931066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.416529 (E_RNA) where: Base-Base interactions energy: -521.093 where: short stacking energy: -207.560 Base-Backbone interact. energy: 0.123 local terms energy: -238.446239 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -685.608645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.608645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.405170 (E_RNA) where: Base-Base interactions energy: -468.781 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.101 local terms energy: -217.523030 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -684.157908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.157908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607680 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -180.677 Base-Backbone interact. energy: -1.225 local terms energy: -204.055849 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -46.801 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -648.219252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.730630 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -173.030 Base-Backbone interact. energy: 0.186 local terms energy: -206.665279 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -888.132981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.132981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.320259 (E_RNA) where: Base-Base interactions energy: -611.457 where: short stacking energy: -257.466 Base-Backbone interact. energy: -0.863 local terms energy: -276.000507 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -899.913194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.913194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.634252 (E_RNA) where: Base-Base interactions energy: -625.661 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.358 local terms energy: -275.614859 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -80.528 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -862.527245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.527245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.194992 (E_RNA) where: Base-Base interactions energy: -590.473 where: short stacking energy: -245.768 Base-Backbone interact. energy: -0.225 local terms energy: -272.496953 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -74.638 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -819.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.060099 (E_RNA) where: Base-Base interactions energy: -575.891 where: short stacking energy: -238.563 Base-Backbone interact. energy: -0.560 local terms energy: -243.609186 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -66.737 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -811.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.911308 (E_RNA) where: Base-Base interactions energy: -553.948 where: short stacking energy: -223.838 Base-Backbone interact. energy: -0.330 local terms energy: -258.632835 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -777.710643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.710643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.208718 (E_RNA) where: Base-Base interactions energy: -543.780 where: short stacking energy: -224.370 Base-Backbone interact. energy: -0.182 local terms energy: -235.246443 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -733.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.115332 (E_RNA) where: Base-Base interactions energy: -507.840 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.240 local terms energy: -226.035498 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -696.446530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.446530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.570006 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -198.882 Base-Backbone interact. energy: 0.709 local terms energy: -192.241382 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -53.788 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -695.855085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.855085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.836231 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -185.754 Base-Backbone interact. energy: -1.141 local terms energy: -218.282644 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -56.328 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -676.869018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.869018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.164098 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.494 local terms energy: -203.213476 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -47.917 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -925.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.016130 (E_RNA) where: Base-Base interactions energy: -633.641 where: short stacking energy: -276.691 Base-Backbone interact. energy: -0.199 local terms energy: -293.177063 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -90.164 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -873.038323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.038323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.554951 (E_RNA) where: Base-Base interactions energy: -597.791 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.198 local terms energy: -275.566361 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -70.957 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -856.034614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.034614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.584232 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -240.302 Base-Backbone interact. energy: -0.469 local terms energy: -263.723368 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -73.772 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -809.958630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.958630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.109006 (E_RNA) where: Base-Base interactions energy: -557.849 where: short stacking energy: -224.758 Base-Backbone interact. energy: 0.161 local terms energy: -253.420991 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -70.892 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -798.572494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.572494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.698370 (E_RNA) where: Base-Base interactions energy: -558.763 where: short stacking energy: -211.058 Base-Backbone interact. energy: -0.785 local terms energy: -239.150979 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -793.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.771450 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -230.533 Base-Backbone interact. energy: -0.187 local terms energy: -239.586631 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -72.039 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -700.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155622 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -198.626 Base-Backbone interact. energy: -0.326 local terms energy: -223.103739 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -748.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829123 (E_RNA) where: Base-Base interactions energy: -532.335 where: short stacking energy: -211.457 Base-Backbone interact. energy: -1.057 local terms energy: -215.437680 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -57.797 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -705.911028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.911028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.257207 (E_RNA) where: Base-Base interactions energy: -507.351 where: short stacking energy: -203.677 Base-Backbone interact. energy: 0.278 local terms energy: -200.184249 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -662.396237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.117439 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -185.943 Base-Backbone interact. energy: -0.573 local terms energy: -200.371728 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -56.337 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -936.508313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.508313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.768628 (E_RNA) where: Base-Base interactions energy: -640.325 where: short stacking energy: -286.823 Base-Backbone interact. energy: -0.062 local terms energy: -297.381464 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -85.669 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -870.032025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.032025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.296278 (E_RNA) where: Base-Base interactions energy: -592.044 where: short stacking energy: -240.678 Base-Backbone interact. energy: -1.901 local terms energy: -276.351524 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -838.617995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.617995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.757577 (E_RNA) where: Base-Base interactions energy: -571.400 where: short stacking energy: -232.688 Base-Backbone interact. energy: -2.235 local terms energy: -267.122480 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -825.222375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.222375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.809828 (E_RNA) where: Base-Base interactions energy: -562.015 where: short stacking energy: -239.399 Base-Backbone interact. energy: 0.008 local terms energy: -264.802588 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -65.134 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -798.102003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.102003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.459760 (E_RNA) where: Base-Base interactions energy: -545.075 where: short stacking energy: -235.019 Base-Backbone interact. energy: -0.458 local terms energy: -252.927098 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -788.378652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.378652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.876140 (E_RNA) where: Base-Base interactions energy: -541.806 where: short stacking energy: -223.983 Base-Backbone interact. energy: 0.042 local terms energy: -247.113021 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -65.485 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -706.164490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.164490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.091372 (E_RNA) where: Base-Base interactions energy: -482.863 where: short stacking energy: -197.926 Base-Backbone interact. energy: -1.860 local terms energy: -223.367784 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -50.849 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -707.746344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.746344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.280960 (E_RNA) where: Base-Base interactions energy: -480.408 where: short stacking energy: -182.097 Base-Backbone interact. energy: -1.820 local terms energy: -226.053881 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -50.091 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -702.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.461360 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -201.351 Base-Backbone interact. energy: 2.682 local terms energy: -210.749530 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -53.163 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -666.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.871019 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -175.850 Base-Backbone interact. energy: 0.188 local terms energy: -203.754938 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -916.058725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.058725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.837263 (E_RNA) where: Base-Base interactions energy: -627.324 where: short stacking energy: -278.351 Base-Backbone interact. energy: -0.194 local terms energy: -290.319293 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -83.214 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -855.636827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.636827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.826344 (E_RNA) where: Base-Base interactions energy: -590.306 where: short stacking energy: -249.848 Base-Backbone interact. energy: 1.553 local terms energy: -268.072917 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -71.098 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -845.841368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.094698 (E_RNA) where: Base-Base interactions energy: -569.530 where: short stacking energy: -239.552 Base-Backbone interact. energy: -0.360 local terms energy: -277.205198 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -73.272 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -833.343055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.343055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.850456 (E_RNA) where: Base-Base interactions energy: -584.980 where: short stacking energy: -246.092 Base-Backbone interact. energy: -0.455 local terms energy: -248.414516 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -67.507 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -819.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.400479 (E_RNA) where: Base-Base interactions energy: -572.093 where: short stacking energy: -234.089 Base-Backbone interact. energy: -0.942 local terms energy: -247.365630 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -72.141 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -781.364705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.364705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.835824 (E_RNA) where: Base-Base interactions energy: -557.256 where: short stacking energy: -223.719 Base-Backbone interact. energy: 1.757 local terms energy: -226.336653 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -61.852 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -734.042039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.042039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.554694 (E_RNA) where: Base-Base interactions energy: -514.113 where: short stacking energy: -198.298 Base-Backbone interact. energy: 0.002 local terms energy: -221.443928 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -63.194 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -689.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.013577 (E_RNA) where: Base-Base interactions energy: -489.611 where: short stacking energy: -191.259 Base-Backbone interact. energy: -0.695 local terms energy: -202.707616 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 3.618 (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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -701.149560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.149560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.082986 (E_RNA) where: Base-Base interactions energy: -471.196 where: short stacking energy: -188.543 Base-Backbone interact. energy: -1.429 local terms energy: -229.457434 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -708.509422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.509422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108263 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -194.814 Base-Backbone interact. energy: 1.682 local terms energy: -223.239809 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -919.916491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.916491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.630893 (E_RNA) where: Base-Base interactions energy: -634.634 where: short stacking energy: -274.812 Base-Backbone interact. energy: -0.198 local terms energy: -285.798414 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -82.717 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -869.295626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.295626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.831067 (E_RNA) where: Base-Base interactions energy: -593.493 where: short stacking energy: -251.231 Base-Backbone interact. energy: -1.018 local terms energy: -275.320016 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -75.110 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -857.185563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.185563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.108795 (E_RNA) where: Base-Base interactions energy: -593.757 where: short stacking energy: -241.819 Base-Backbone interact. energy: -0.202 local terms energy: -265.149601 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -827.264650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.264650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.611020 (E_RNA) where: Base-Base interactions energy: -575.149 where: short stacking energy: -238.289 Base-Backbone interact. energy: -1.016 local terms energy: -252.446393 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -807.046672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.046672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.933759 (E_RNA) where: Base-Base interactions energy: -565.665 where: short stacking energy: -228.113 Base-Backbone interact. energy: -0.285 local terms energy: -241.984014 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -71.597 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -757.870534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.870534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789941 (E_RNA) where: Base-Base interactions energy: -520.304 where: short stacking energy: -215.248 Base-Backbone interact. energy: -0.303 local terms energy: -238.182676 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -65.451 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -734.062780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.062780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.341476 (E_RNA) where: Base-Base interactions energy: -514.787 where: short stacking energy: -215.669 Base-Backbone interact. energy: 1.407 local terms energy: -222.961477 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -58.372 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -666.943358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.943358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.817622 (E_RNA) where: Base-Base interactions energy: -473.091 where: short stacking energy: -192.553 Base-Backbone interact. energy: 1.583 local terms energy: -200.309240 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 4.874 (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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -676.076662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.076662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.615679 (E_RNA) where: Base-Base interactions energy: -480.604 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.546 local terms energy: -196.041040 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -692.048463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.048463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.280752 (E_RNA) where: Base-Base interactions energy: -513.346 where: short stacking energy: -202.095 Base-Backbone interact. energy: -0.737 local terms energy: -179.197599 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -52.078 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -895.686167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.686167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.144714 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -256.344 Base-Backbone interact. energy: -1.084 local terms energy: -278.403090 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -78.808 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -879.753240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.753240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.319372 (E_RNA) where: Base-Base interactions energy: -601.182 where: short stacking energy: -256.850 Base-Backbone interact. energy: 0.174 local terms energy: -279.310885 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -877.686396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.686396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.583459 (E_RNA) where: Base-Base interactions energy: -593.226 where: short stacking energy: -257.500 Base-Backbone interact. energy: -2.640 local terms energy: -282.717430 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -89.208 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -821.151303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.638013 (E_RNA) where: Base-Base interactions energy: -562.245 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.066 local terms energy: -259.326763 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -822.920872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.920872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.064179 (E_RNA) where: Base-Base interactions energy: -578.354 where: short stacking energy: -249.281 Base-Backbone interact. energy: -0.316 local terms energy: -245.394050 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -74.434 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -781.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.698560 (E_RNA) where: Base-Base interactions energy: -558.246 where: short stacking energy: -225.322 Base-Backbone interact. energy: 0.915 local terms energy: -225.367875 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -60.355 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -756.143943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.143943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.988685 (E_RNA) where: Base-Base interactions energy: -516.018 where: short stacking energy: -211.593 Base-Backbone interact. energy: 0.231 local terms energy: -241.201817 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -655.003704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.003704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.755937 (E_RNA) where: Base-Base interactions energy: -457.438 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.816 local terms energy: -199.502344 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -671.320861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.320861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.502993 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -190.652 Base-Backbone interact. energy: 3.785 local terms energy: -198.199063 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 2.182 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -670.117146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.010060 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -171.795 Base-Backbone interact. energy: -1.036 local terms energy: -205.776977 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.961 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -884.666272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.666272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.521708 (E_RNA) where: Base-Base interactions energy: -601.012 where: short stacking energy: -256.534 Base-Backbone interact. energy: -0.766 local terms energy: -283.743449 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -78.491 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -859.503463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.503463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.220455 (E_RNA) where: Base-Base interactions energy: -590.569 where: short stacking energy: -255.741 Base-Backbone interact. energy: -1.058 local terms energy: -268.593906 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -82.577 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -859.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.433893 (E_RNA) where: Base-Base interactions energy: -585.980 where: short stacking energy: -262.763 Base-Backbone interact. energy: 0.122 local terms energy: -274.575543 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -79.042 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -843.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.027881 (E_RNA) where: Base-Base interactions energy: -577.976 where: short stacking energy: -231.076 Base-Backbone interact. energy: -0.831 local terms energy: -265.220717 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -75.367 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -790.050711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.050711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.367049 (E_RNA) where: Base-Base interactions energy: -547.459 where: short stacking energy: -214.343 Base-Backbone interact. energy: -0.822 local terms energy: -242.086250 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -69.355 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -770.673703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.673703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.301827 (E_RNA) where: Base-Base interactions energy: -551.324 where: short stacking energy: -228.855 Base-Backbone interact. energy: -0.327 local terms energy: -219.650370 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -63.797 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -757.037977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.037977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.061545 (E_RNA) where: Base-Base interactions energy: -534.216 where: short stacking energy: -229.658 Base-Backbone interact. energy: -0.931 local terms energy: -222.914889 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -66.581 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -711.277854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.277854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.873505 (E_RNA) where: Base-Base interactions energy: -491.293 where: short stacking energy: -198.940 Base-Backbone interact. energy: -0.447 local terms energy: -220.133896 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -52.055 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -628.119496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.119496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.398534 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -165.504 Base-Backbone interact. energy: 2.958 local terms energy: -203.678405 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -676.145217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.756723 (E_RNA) where: Base-Base interactions energy: -460.930 where: short stacking energy: -191.067 Base-Backbone interact. energy: -0.012 local terms energy: -216.814040 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -53.571 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -883.739090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.739090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.438173 (E_RNA) where: Base-Base interactions energy: -617.465 where: short stacking energy: -269.946 Base-Backbone interact. energy: -0.980 local terms energy: -265.992618 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -69.700 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -875.593680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.593680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.498280 (E_RNA) where: Base-Base interactions energy: -589.137 where: short stacking energy: -248.088 Base-Backbone interact. energy: -0.387 local terms energy: -286.973429 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -78.599 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: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -831.572500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.572500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.149229 (E_RNA) where: Base-Base interactions energy: -574.203 where: short stacking energy: -229.907 Base-Backbone interact. energy: -0.858 local terms energy: -257.087660 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -823.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.772997 (E_RNA) where: Base-Base interactions energy: -561.449 where: short stacking energy: -253.495 Base-Backbone interact. energy: -0.050 local terms energy: -263.274263 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -72.791 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -823.446832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.543292 (E_RNA) where: Base-Base interactions energy: -568.889 where: short stacking energy: -243.337 Base-Backbone interact. energy: 3.138 local terms energy: -259.792132 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -73.890 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -772.123671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.123671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.681303 (E_RNA) where: Base-Base interactions energy: -534.786 where: short stacking energy: -206.650 Base-Backbone interact. energy: -0.492 local terms energy: -237.403465 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -749.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.119232 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -216.161 Base-Backbone interact. energy: 0.449 local terms energy: -218.117713 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -54.633 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -724.526806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.526806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.339558 (E_RNA) where: Base-Base interactions energy: -509.776 where: short stacking energy: -209.929 Base-Backbone interact. energy: -0.204 local terms energy: -215.359724 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -54.923 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -708.621571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.922048 (E_RNA) where: Base-Base interactions energy: -502.898 where: short stacking energy: -194.744 Base-Backbone interact. energy: -0.344 local terms energy: -205.680091 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -656.507198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.507198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.325443 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -175.760 Base-Backbone interact. energy: -1.391 local terms energy: -206.437470 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -867.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.099410 (E_RNA) where: Base-Base interactions energy: -599.879 where: short stacking energy: -258.660 Base-Backbone interact. energy: -0.804 local terms energy: -268.417247 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -73.014 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: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -880.009426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.009426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.567764 (E_RNA) where: Base-Base interactions energy: -601.874 where: short stacking energy: -261.425 Base-Backbone interact. energy: -0.246 local terms energy: -278.447238 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -820.303741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.303741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.594063 (E_RNA) where: Base-Base interactions energy: -570.247 where: short stacking energy: -220.624 Base-Backbone interact. energy: 1.003 local terms energy: -252.349943 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -58.105 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -834.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.303504 (E_RNA) where: Base-Base interactions energy: -574.109 where: short stacking energy: -241.083 Base-Backbone interact. energy: -0.122 local terms energy: -262.072974 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -799.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.848330 (E_RNA) where: Base-Base interactions energy: -549.297 where: short stacking energy: -219.511 Base-Backbone interact. energy: -0.560 local terms energy: -255.302057 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -769.311557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.311557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.653503 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -215.363 Base-Backbone interact. energy: -2.669 local terms energy: -239.399528 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -60.919 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -758.282504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.282504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.249759 (E_RNA) where: Base-Base interactions energy: -528.849 where: short stacking energy: -208.492 Base-Backbone interact. energy: 5.426 local terms energy: -235.826619 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -57.845 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -735.572234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.572234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.250531 (E_RNA) where: Base-Base interactions energy: -516.123 where: short stacking energy: -199.392 Base-Backbone interact. energy: 0.643 local terms energy: -221.770282 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -58.571 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -720.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.903629 (E_RNA) where: Base-Base interactions energy: -496.294 where: short stacking energy: -206.241 Base-Backbone interact. energy: -1.388 local terms energy: -223.221860 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -56.127 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -608.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045011 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -165.630 Base-Backbone interact. energy: 0.835 local terms energy: -196.421859 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 7.633 (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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -893.924136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.924136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.820497 (E_RNA) where: Base-Base interactions energy: -611.048 where: short stacking energy: -258.151 Base-Backbone interact. energy: -1.524 local terms energy: -282.248481 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -73.465 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -858.123532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.123532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.067272 (E_RNA) where: Base-Base interactions energy: -580.603 where: short stacking energy: -247.035 Base-Backbone interact. energy: -1.643 local terms energy: -276.821407 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -75.233 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -838.017025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.017025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.094300 (E_RNA) where: Base-Base interactions energy: -582.322 where: short stacking energy: -245.351 Base-Backbone interact. energy: -0.130 local terms energy: -257.642279 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -804.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.980493 (E_RNA) where: Base-Base interactions energy: -558.817 where: short stacking energy: -216.618 Base-Backbone interact. energy: 1.655 local terms energy: -247.818337 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -806.397558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.397558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.653800 (E_RNA) where: Base-Base interactions energy: -567.998 where: short stacking energy: -241.587 Base-Backbone interact. energy: -0.029 local terms energy: -239.626778 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -70.189 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -748.089267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.089267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.972387 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -195.163 Base-Backbone interact. energy: 0.372 local terms energy: -242.421591 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -52.117 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -747.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.012865 (E_RNA) where: Base-Base interactions energy: -513.424 where: short stacking energy: -215.615 Base-Backbone interact. energy: 1.974 local terms energy: -237.563434 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -63.847 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -718.783277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.783277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.703202 (E_RNA) where: Base-Base interactions energy: -501.068 where: short stacking energy: -202.944 Base-Backbone interact. energy: -0.460 local terms energy: -219.175539 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -56.998 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -688.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.919650 (E_RNA) where: Base-Base interactions energy: -474.981 where: short stacking energy: -191.162 Base-Backbone interact. energy: -0.547 local terms energy: -214.391466 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -50.864 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -617.381876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.381876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.767781 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -175.124 Base-Backbone interact. energy: 4.192 local terms energy: -187.853228 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -36.990 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -873.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.491236 (E_RNA) where: Base-Base interactions energy: -609.772 where: short stacking energy: -249.549 Base-Backbone interact. energy: -0.083 local terms energy: -264.636378 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -68.881 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -860.969696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.969696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.307267 (E_RNA) where: Base-Base interactions energy: -587.329 where: short stacking energy: -257.921 Base-Backbone interact. energy: -0.480 local terms energy: -273.498404 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -866.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.881280 (E_RNA) where: Base-Base interactions energy: -586.917 where: short stacking energy: -246.070 Base-Backbone interact. energy: -1.854 local terms energy: -278.110425 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -77.733 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -819.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.677572 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -234.678 Base-Backbone interact. energy: -1.316 local terms energy: -252.677561 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -789.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.421206 (E_RNA) where: Base-Base interactions energy: -519.587 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.376 local terms energy: -271.458541 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -72.243 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -786.028116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.028116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.419703 (E_RNA) where: Base-Base interactions energy: -554.345 where: short stacking energy: -220.757 Base-Backbone interact. energy: -0.670 local terms energy: -232.788851 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -721.066796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.066796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.787853 (E_RNA) where: Base-Base interactions energy: -498.034 where: short stacking energy: -204.060 Base-Backbone interact. energy: -0.439 local terms energy: -224.315005 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -731.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.822410 (E_RNA) where: Base-Base interactions energy: -498.962 where: short stacking energy: -209.268 Base-Backbone interact. energy: 0.206 local terms energy: -234.067043 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -61.992 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -702.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.972473 (E_RNA) where: Base-Base interactions energy: -488.324 where: short stacking energy: -199.342 Base-Backbone interact. energy: -1.187 local terms energy: -214.461160 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -54.284 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -624.075648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.075648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.208977 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.430 local terms energy: -210.456718 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -46.595 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -891.787985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.787985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.023171 (E_RNA) where: Base-Base interactions energy: -599.476 where: short stacking energy: -261.782 Base-Backbone interact. energy: -0.528 local terms energy: -293.019326 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -83.540 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -854.275250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.275250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.460047 (E_RNA) where: Base-Base interactions energy: -583.408 where: short stacking energy: -250.032 Base-Backbone interact. energy: -1.025 local terms energy: -271.026532 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -855.808723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.808723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.310698 (E_RNA) where: Base-Base interactions energy: -576.094 where: short stacking energy: -250.739 Base-Backbone interact. energy: -0.295 local terms energy: -280.921561 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -848.596674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.516049 (E_RNA) where: Base-Base interactions energy: -594.663 where: short stacking energy: -249.922 Base-Backbone interact. energy: -1.197 local terms energy: -253.656231 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -74.588 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -771.556161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.556161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.092348 (E_RNA) where: Base-Base interactions energy: -533.295 where: short stacking energy: -221.218 Base-Backbone interact. energy: 0.002 local terms energy: -238.799214 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -58.468 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -762.256052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.864353 (E_RNA) where: Base-Base interactions energy: -539.924 where: short stacking energy: -201.101 Base-Backbone interact. energy: 2.128 local terms energy: -226.067771 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: 1.608 (S_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: 298 Temperature: 1.200000 Total energy: -706.748793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.367387 (E_RNA) where: Base-Base interactions energy: -479.217 where: short stacking energy: -189.202 Base-Backbone interact. energy: -1.101 local terms energy: -227.049401 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -43.813 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -734.977581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.977581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.160708 (E_RNA) where: Base-Base interactions energy: -521.354 where: short stacking energy: -202.702 Base-Backbone interact. energy: -0.246 local terms energy: -214.560212 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -685.509172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.509172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.504098 (E_RNA) where: Base-Base interactions energy: -480.448 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.429 local terms energy: -206.627710 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 1.995 (S_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: 298 Temperature: 1.350000 Total energy: -618.133036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.133036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272781 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -163.150 Base-Backbone interact. energy: -1.708 local terms energy: -201.186227 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -888.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.050151 (E_RNA) where: Base-Base interactions energy: -613.501 where: short stacking energy: -264.309 Base-Backbone interact. energy: -0.588 local terms energy: -274.961138 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -77.380 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -866.702960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.702960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.415420 (E_RNA) where: Base-Base interactions energy: -600.501 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.393 local terms energy: -267.521304 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 1.712 (S_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: 299 Temperature: 1.000000 Total energy: -851.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.050309 (E_RNA) where: Base-Base interactions energy: -591.931 where: short stacking energy: -254.473 Base-Backbone interact. energy: -0.022 local terms energy: -262.096787 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -816.732006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.732006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.170333 (E_RNA) where: Base-Base interactions energy: -565.775 where: short stacking energy: -232.463 Base-Backbone interact. energy: -0.438 local terms energy: -250.956900 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -66.107 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -778.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.807648 (E_RNA) where: Base-Base interactions energy: -553.846 where: short stacking energy: -211.728 Base-Backbone interact. energy: 0.444 local terms energy: -225.405984 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -55.059 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -732.913194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.913194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.031334 (E_RNA) where: Base-Base interactions energy: -502.998 where: short stacking energy: -204.944 Base-Backbone interact. energy: -1.657 local terms energy: -229.705659 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -720.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.697223 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -193.159 Base-Backbone interact. energy: 0.052 local terms energy: -226.420002 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -700.407005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.407005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.957284 (E_RNA) where: Base-Base interactions energy: -494.691 where: short stacking energy: -190.112 Base-Backbone interact. energy: -0.849 local terms energy: -205.417462 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -53.900 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -698.412351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.412351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.686915 (E_RNA) where: Base-Base interactions energy: -477.117 where: short stacking energy: -173.562 Base-Backbone interact. energy: -1.341 local terms energy: -220.229390 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -47.573 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -639.667415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.667415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.689856 (E_RNA) where: Base-Base interactions energy: -452.141 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.368 local terms energy: -191.180449 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -889.096633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.096633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.012795 (E_RNA) where: Base-Base interactions energy: -601.676 where: short stacking energy: -256.741 Base-Backbone interact. energy: -0.407 local terms energy: -289.048195 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -867.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.186322 (E_RNA) where: Base-Base interactions energy: -588.994 where: short stacking energy: -257.473 Base-Backbone interact. energy: -0.527 local terms energy: -279.665000 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -77.489 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -830.243517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.243517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.138579 (E_RNA) where: Base-Base interactions energy: -577.312 where: short stacking energy: -221.835 Base-Backbone interact. energy: -0.756 local terms energy: -253.070909 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -829.112558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.112558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.994010 (E_RNA) where: Base-Base interactions energy: -575.095 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.724 local terms energy: -254.174533 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -60.420 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -774.386934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.386934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.058853 (E_RNA) where: Base-Base interactions energy: -540.880 where: short stacking energy: -200.213 Base-Backbone interact. energy: -1.611 local terms energy: -232.567999 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -50.438 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -754.969469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.969469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.473529 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -208.492 Base-Backbone interact. energy: -0.840 local terms energy: -245.503874 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -746.553013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.553013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.959756 (E_RNA) where: Base-Base interactions energy: -500.444 where: short stacking energy: -202.151 Base-Backbone interact. energy: -0.781 local terms energy: -245.735305 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -733.961083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.961083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.231736 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -199.934 Base-Backbone interact. energy: 1.003 local terms energy: -235.555224 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -701.620484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.076227 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.615 local terms energy: -227.833534 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -624.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.270967 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -162.491 Base-Backbone interact. energy: 0.017 local terms energy: -200.277618 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -893.613938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.613938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.279800 (E_RNA) where: Base-Base interactions energy: -601.197 where: short stacking energy: -263.356 Base-Backbone interact. energy: -0.157 local terms energy: -292.925581 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -83.655 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -860.182715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.182715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.201310 (E_RNA) where: Base-Base interactions energy: -592.852 where: short stacking energy: -245.720 Base-Backbone interact. energy: -0.770 local terms energy: -267.579180 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -68.511 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -840.405020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.405020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.001881 (E_RNA) where: Base-Base interactions energy: -586.550 where: short stacking energy: -230.801 Base-Backbone interact. energy: -0.698 local terms energy: -254.753413 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 1.597 (S_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: -819.226221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.226221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.091131 (E_RNA) where: Base-Base interactions energy: -572.232 where: short stacking energy: -238.202 Base-Backbone interact. energy: -0.576 local terms energy: -247.283689 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -59.343 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -798.336524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.336524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.966432 (E_RNA) where: Base-Base interactions energy: -557.603 where: short stacking energy: -236.544 Base-Backbone interact. energy: -1.447 local terms energy: -239.916656 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -70.003 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -754.939984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.939984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556112 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -211.155 Base-Backbone interact. energy: 0.167 local terms energy: -245.807959 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -60.922 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -732.628038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449667 (E_RNA) where: Base-Base interactions energy: -496.011 where: short stacking energy: -194.193 Base-Backbone interact. energy: -1.085 local terms energy: -236.354052 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -725.820332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.663478 (E_RNA) where: Base-Base interactions energy: -504.083 where: short stacking energy: -201.018 Base-Backbone interact. energy: 0.145 local terms energy: -222.725926 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -680.233043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.233043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733541 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.649 local terms energy: -201.192016 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -47.851 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -638.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.066800 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -169.175 Base-Backbone interact. energy: 0.677 local terms energy: -204.775155 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -886.734809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.734809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.525910 (E_RNA) where: Base-Base interactions energy: -603.798 where: short stacking energy: -259.627 Base-Backbone interact. energy: -0.799 local terms energy: -282.928618 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -80.986 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -859.773754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.773754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.549221 (E_RNA) where: Base-Base interactions energy: -581.802 where: short stacking energy: -237.256 Base-Backbone interact. energy: 0.074 local terms energy: -278.821068 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -73.060 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -831.442391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.442391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.219954 (E_RNA) where: Base-Base interactions energy: -558.620 where: short stacking energy: -225.562 Base-Backbone interact. energy: -0.940 local terms energy: -272.660349 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -72.184 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -822.976518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.976518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.114156 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -225.181 Base-Backbone interact. energy: -1.481 local terms energy: -253.482101 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -68.046 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -778.985901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.231266 (E_RNA) where: Base-Base interactions energy: -542.428 where: short stacking energy: -214.486 Base-Backbone interact. energy: -0.216 local terms energy: -237.586920 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -57.591 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -775.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.111368 (E_RNA) where: Base-Base interactions energy: -542.609 where: short stacking energy: -219.286 Base-Backbone interact. energy: -0.497 local terms energy: -234.005298 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -62.571 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: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -713.200491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.063998 (E_RNA) where: Base-Base interactions energy: -496.038 where: short stacking energy: -201.202 Base-Backbone interact. energy: -1.735 local terms energy: -216.290969 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -725.372506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.372506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105936 (E_RNA) where: Base-Base interactions energy: -516.549 where: short stacking energy: -208.811 Base-Backbone interact. energy: -0.282 local terms energy: -210.275410 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -54.263 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -667.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.529720 (E_RNA) where: Base-Base interactions energy: -468.084 where: short stacking energy: -186.463 Base-Backbone interact. energy: -1.035 local terms energy: -205.410844 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 6.940 (S_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: 302 Temperature: 1.350000 Total energy: -662.204941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.204941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.406785 (E_RNA) where: Base-Base interactions energy: -462.513 where: short stacking energy: -177.970 Base-Backbone interact. energy: -1.056 local terms energy: -199.838486 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -863.167061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.913458 (E_RNA) where: Base-Base interactions energy: -587.877 where: short stacking energy: -249.725 Base-Backbone interact. energy: -0.582 local terms energy: -275.455235 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -79.005 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -873.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.256506 (E_RNA) where: Base-Base interactions energy: -595.818 where: short stacking energy: -251.665 Base-Backbone interact. energy: -0.453 local terms energy: -277.986088 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -72.544 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -848.825897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.825897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.737158 (E_RNA) where: Base-Base interactions energy: -577.287 where: short stacking energy: -243.829 Base-Backbone interact. energy: -0.844 local terms energy: -271.606532 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -79.971 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -828.791520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.791520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.135699 (E_RNA) where: Base-Base interactions energy: -569.058 where: short stacking energy: -239.562 Base-Backbone interact. energy: -0.528 local terms energy: -260.549388 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -66.189 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -800.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.769877 (E_RNA) where: Base-Base interactions energy: -548.553 where: short stacking energy: -218.101 Base-Backbone interact. energy: -1.092 local terms energy: -252.124949 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -69.124 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -767.909074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.905075 (E_RNA) where: Base-Base interactions energy: -542.295 where: short stacking energy: -224.680 Base-Backbone interact. energy: -2.371 local terms energy: -224.239107 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -61.222 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -749.357050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.357050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.083303 (E_RNA) where: Base-Base interactions energy: -532.752 where: short stacking energy: -205.226 Base-Backbone interact. energy: 1.664 local terms energy: -218.995582 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -721.052820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.052820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.679573 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -204.750 Base-Backbone interact. energy: -0.474 local terms energy: -209.199458 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -51.093 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -654.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.873924 (E_RNA) where: Base-Base interactions energy: -450.096 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.551 local terms energy: -210.226849 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -670.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.476149 (E_RNA) where: Base-Base interactions energy: -457.701 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.768 local terms energy: -213.605112 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -880.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.433749 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -253.807 Base-Backbone interact. energy: -1.079 local terms energy: -288.389823 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -79.266 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -865.322903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.930959 (E_RNA) where: Base-Base interactions energy: -582.087 where: short stacking energy: -245.290 Base-Backbone interact. energy: -0.016 local terms energy: -283.828675 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -75.207 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -851.343622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.343622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.174410 (E_RNA) where: Base-Base interactions energy: -589.132 where: short stacking energy: -241.135 Base-Backbone interact. energy: -0.647 local terms energy: -262.395774 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -71.047 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -840.092559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.092559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.872137 (E_RNA) where: Base-Base interactions energy: -592.102 where: short stacking energy: -256.375 Base-Backbone interact. energy: 1.042 local terms energy: -249.812100 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -75.160 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -792.309723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.309723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.396189 (E_RNA) where: Base-Base interactions energy: -542.358 where: short stacking energy: -211.488 Base-Backbone interact. energy: -0.336 local terms energy: -250.702641 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -58.648 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -791.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.691486 (E_RNA) where: Base-Base interactions energy: -560.223 where: short stacking energy: -241.843 Base-Backbone interact. energy: 1.671 local terms energy: -234.139200 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -69.480 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -743.403652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.403652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.272136 (E_RNA) where: Base-Base interactions energy: -517.825 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.152 local terms energy: -226.295924 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -710.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.699242 (E_RNA) where: Base-Base interactions energy: -496.252 where: short stacking energy: -187.553 Base-Backbone interact. energy: 1.902 local terms energy: -218.350139 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -50.331 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -680.775518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.775518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.663645 (E_RNA) where: Base-Base interactions energy: -474.937 where: short stacking energy: -186.132 Base-Backbone interact. energy: -0.255 local terms energy: -206.471818 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -56.652 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -650.665175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.341908 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -172.096 Base-Backbone interact. energy: -1.767 local terms energy: -206.313770 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 5.677 (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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -887.826874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.826874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.534630 (E_RNA) where: Base-Base interactions energy: -602.222 where: short stacking energy: -253.457 Base-Backbone interact. energy: 0.319 local terms energy: -287.631270 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -79.997 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -861.924193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.924193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.410129 (E_RNA) where: Base-Base interactions energy: -586.763 where: short stacking energy: -230.847 Base-Backbone interact. energy: -0.558 local terms energy: -275.088490 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -848.693552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.693552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.389295 (E_RNA) where: Base-Base interactions energy: -582.382 where: short stacking energy: -246.183 Base-Backbone interact. energy: -0.258 local terms energy: -266.748979 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -827.642900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.642900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.370787 (E_RNA) where: Base-Base interactions energy: -562.931 where: short stacking energy: -238.409 Base-Backbone interact. energy: -2.674 local terms energy: -263.765803 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -80.436 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -803.011437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.011437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.071348 (E_RNA) where: Base-Base interactions energy: -572.002 where: short stacking energy: -228.780 Base-Backbone interact. energy: -1.887 local terms energy: -230.182192 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -73.209 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -795.472555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.778947 (E_RNA) where: Base-Base interactions energy: -558.681 where: short stacking energy: -208.566 Base-Backbone interact. energy: -0.369 local terms energy: -236.728060 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -743.796528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.796528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.879327 (E_RNA) where: Base-Base interactions energy: -518.108 where: short stacking energy: -219.196 Base-Backbone interact. energy: -0.639 local terms energy: -226.132333 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -715.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.131713 (E_RNA) where: Base-Base interactions energy: -508.017 where: short stacking energy: -199.140 Base-Backbone interact. energy: 0.573 local terms energy: -209.687441 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -61.944 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -707.675461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.675461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.765110 (E_RNA) where: Base-Base interactions energy: -483.281 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.385 local terms energy: -226.098537 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -54.000 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -652.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.881985 (E_RNA) where: Base-Base interactions energy: -449.918 where: short stacking energy: -187.325 Base-Backbone interact. energy: -0.804 local terms energy: -207.159370 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 4.967 (S_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: 306 Temperature: 0.900000 Total energy: -902.128037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.128037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.642182 (E_RNA) where: Base-Base interactions energy: -617.554 where: short stacking energy: -277.101 Base-Backbone interact. energy: -2.161 local terms energy: -282.927156 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -87.748 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -870.144717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.144717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.940824 (E_RNA) where: Base-Base interactions energy: -601.977 where: short stacking energy: -244.943 Base-Backbone interact. energy: -0.487 local terms energy: -268.476931 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -853.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.578505 (E_RNA) where: Base-Base interactions energy: -615.913 where: short stacking energy: -253.474 Base-Backbone interact. energy: 2.211 local terms energy: -240.876443 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -75.070 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -817.569466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.569466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.827202 (E_RNA) where: Base-Base interactions energy: -561.559 where: short stacking energy: -234.159 Base-Backbone interact. energy: -2.014 local terms energy: -255.254452 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -71.248 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -794.561349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.561349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.645340 (E_RNA) where: Base-Base interactions energy: -544.568 where: short stacking energy: -214.085 Base-Backbone interact. energy: 0.664 local terms energy: -252.741341 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -63.969 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -786.290327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.150310 (E_RNA) where: Base-Base interactions energy: -548.055 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.655 local terms energy: -238.440478 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -730.592536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.592536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.484492 (E_RNA) where: Base-Base interactions energy: -499.308 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.164 local terms energy: -232.012449 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -716.575989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.575989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.734247 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -197.267 Base-Backbone interact. energy: -1.187 local terms energy: -219.402967 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -49.340 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -703.213694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.838509 (E_RNA) where: Base-Base interactions energy: -486.843 where: short stacking energy: -185.705 Base-Backbone interact. energy: 1.330 local terms energy: -218.325077 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -58.138 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -610.699030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.982205 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -163.709 Base-Backbone interact. energy: 0.245 local terms energy: -195.344426 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -899.015472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.015472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.509107 (E_RNA) where: Base-Base interactions energy: -621.052 where: short stacking energy: -255.948 Base-Backbone interact. energy: 0.389 local terms energy: -278.845510 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -78.587 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -850.238877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.238877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.514040 (E_RNA) where: Base-Base interactions energy: -578.566 where: short stacking energy: -250.798 Base-Backbone interact. energy: -0.154 local terms energy: -272.793816 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -80.120 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: 307 Temperature: 1.000000 Total energy: -846.944754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.944754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.633037 (E_RNA) where: Base-Base interactions energy: -582.959 where: short stacking energy: -233.172 Base-Backbone interact. energy: -0.347 local terms energy: -264.327560 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -69.137 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -809.871196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.871196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.905402 (E_RNA) where: Base-Base interactions energy: -543.567 where: short stacking energy: -222.118 Base-Backbone interact. energy: 1.626 local terms energy: -268.964561 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -72.015 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: 307 Temperature: 1.100000 Total energy: -793.424850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.424850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.976053 (E_RNA) where: Base-Base interactions energy: -544.071 where: short stacking energy: -220.733 Base-Backbone interact. energy: -1.207 local terms energy: -248.698405 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -60.546 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -764.479714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.479714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.073753 (E_RNA) where: Base-Base interactions energy: -524.525 where: short stacking energy: -203.097 Base-Backbone interact. energy: 0.256 local terms energy: -240.804625 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -763.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.693523 (E_RNA) where: Base-Base interactions energy: -532.585 where: short stacking energy: -210.433 Base-Backbone interact. energy: -1.006 local terms energy: -232.102458 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -55.166 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -739.469074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.469074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.840926 (E_RNA) where: Base-Base interactions energy: -524.529 where: short stacking energy: -208.598 Base-Backbone interact. energy: -0.096 local terms energy: -215.216084 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -709.310735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.310735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.023432 (E_RNA) where: Base-Base interactions energy: -504.007 where: short stacking energy: -207.700 Base-Backbone interact. energy: 1.513 local terms energy: -208.529473 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -61.415 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -667.140006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.140006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.344346 (E_RNA) where: Base-Base interactions energy: -456.486 where: short stacking energy: -174.391 Base-Backbone interact. energy: 2.471 local terms energy: -216.329394 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -882.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.964881 (E_RNA) where: Base-Base interactions energy: -600.809 where: short stacking energy: -257.260 Base-Backbone interact. energy: 0.456 local terms energy: -282.611766 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -79.341 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -852.075859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.075859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.328100 (E_RNA) where: Base-Base interactions energy: -574.926 where: short stacking energy: -238.393 Base-Backbone interact. energy: -0.709 local terms energy: -276.693535 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -842.013368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.013368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.650933 (E_RNA) where: Base-Base interactions energy: -580.992 where: short stacking energy: -229.983 Base-Backbone interact. energy: -0.567 local terms energy: -261.092470 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -809.168859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.168859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.441531 (E_RNA) where: Base-Base interactions energy: -562.484 where: short stacking energy: -226.388 Base-Backbone interact. energy: -0.742 local terms energy: -247.215515 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -787.119001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.119001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.025839 (E_RNA) where: Base-Base interactions energy: -548.639 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.140 local terms energy: -239.246938 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -61.485 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -758.126505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.126505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.752631 (E_RNA) where: Base-Base interactions energy: -546.149 where: short stacking energy: -222.511 Base-Backbone interact. energy: -0.434 local terms energy: -213.170261 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 1.626 (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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -750.596675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.596675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.375312 (E_RNA) where: Base-Base interactions energy: -514.761 where: short stacking energy: -208.479 Base-Backbone interact. energy: -1.028 local terms energy: -236.586463 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -61.332 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -751.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.451160 (E_RNA) where: Base-Base interactions energy: -513.589 where: short stacking energy: -211.865 Base-Backbone interact. energy: -1.652 local terms energy: -238.209816 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -713.464763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.901180 (E_RNA) where: Base-Base interactions energy: -501.281 where: short stacking energy: -190.620 Base-Backbone interact. energy: -0.070 local terms energy: -213.550198 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -652.523208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.523208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.169712 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.579 local terms energy: -203.118291 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -886.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.356379 (E_RNA) where: Base-Base interactions energy: -602.321 where: short stacking energy: -254.027 Base-Backbone interact. energy: 0.175 local terms energy: -285.211138 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -75.714 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -867.611827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.611827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.919403 (E_RNA) where: Base-Base interactions energy: -585.913 where: short stacking energy: -251.698 Base-Backbone interact. energy: 0.259 local terms energy: -282.265452 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -856.895074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.895074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.766286 (E_RNA) where: Base-Base interactions energy: -590.731 where: short stacking energy: -235.721 Base-Backbone interact. energy: -1.604 local terms energy: -266.431338 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -80.850 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -812.444770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.444770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.517191 (E_RNA) where: Base-Base interactions energy: -581.189 where: short stacking energy: -244.394 Base-Backbone interact. energy: 0.073 local terms energy: -232.401589 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -70.504 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -794.199267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.406254 (E_RNA) where: Base-Base interactions energy: -552.421 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.483 local terms energy: -243.502346 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -67.880 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -779.546772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.546772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.411945 (E_RNA) where: Base-Base interactions energy: -562.475 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.340 local terms energy: -218.881920 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -756.735346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.735346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.433145 (E_RNA) where: Base-Base interactions energy: -546.123 where: short stacking energy: -214.372 Base-Backbone interact. energy: 0.860 local terms energy: -213.169992 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -60.630 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -715.363026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.363026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.503596 (E_RNA) where: Base-Base interactions energy: -503.895 where: short stacking energy: -204.884 Base-Backbone interact. energy: -1.160 local terms energy: -211.449465 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -61.128 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -707.118374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.118374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.576798 (E_RNA) where: Base-Base interactions energy: -480.034 where: short stacking energy: -198.650 Base-Backbone interact. energy: 2.016 local terms energy: -230.558666 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -632.152677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.152677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.936202 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -186.169 Base-Backbone interact. energy: 2.476 local terms energy: -196.456506 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -887.363806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.363806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.661495 (E_RNA) where: Base-Base interactions energy: -613.678 where: short stacking energy: -265.666 Base-Backbone interact. energy: 0.413 local terms energy: -274.396058 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -860.489445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.489445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.041146 (E_RNA) where: Base-Base interactions energy: -599.625 where: short stacking energy: -241.940 Base-Backbone interact. energy: -0.340 local terms energy: -261.076044 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -66.712 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -864.740017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.740017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.110338 (E_RNA) where: Base-Base interactions energy: -596.973 where: short stacking energy: -264.273 Base-Backbone interact. energy: 0.736 local terms energy: -269.873771 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -83.814 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -837.597927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.597927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.415003 (E_RNA) where: Base-Base interactions energy: -590.259 where: short stacking energy: -245.265 Base-Backbone interact. energy: 2.727 local terms energy: -250.882865 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -70.624 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -826.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.857588 (E_RNA) where: Base-Base interactions energy: -571.503 where: short stacking energy: -241.768 Base-Backbone interact. energy: -1.186 local terms energy: -255.169132 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -71.135 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -780.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.434691 (E_RNA) where: Base-Base interactions energy: -541.882 where: short stacking energy: -214.368 Base-Backbone interact. energy: 0.464 local terms energy: -239.017124 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -747.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.587874 (E_RNA) where: Base-Base interactions energy: -511.995 where: short stacking energy: -204.810 Base-Backbone interact. energy: 0.036 local terms energy: -236.629457 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -722.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.008743 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -210.725 Base-Backbone interact. energy: 0.501 local terms energy: -215.976327 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 3.475 (S_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: 310 Temperature: 1.300000 Total energy: -713.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.615899 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -196.401 Base-Backbone interact. energy: -0.264 local terms energy: -224.728809 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -54.180 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -638.963431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.963431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.453884 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.071 local terms energy: -201.482015 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -876.574594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.574594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.961775 (E_RNA) where: Base-Base interactions energy: -602.124 where: short stacking energy: -255.467 Base-Backbone interact. energy: -0.305 local terms energy: -275.532658 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -76.348 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -871.497366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.497366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.048011 (E_RNA) where: Base-Base interactions energy: -591.755 where: short stacking energy: -258.264 Base-Backbone interact. energy: -1.150 local terms energy: -279.143015 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -79.679 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -849.339118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.339118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.986968 (E_RNA) where: Base-Base interactions energy: -558.078 where: short stacking energy: -229.687 Base-Backbone interact. energy: -0.682 local terms energy: -291.226797 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -74.239 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -820.501329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.501329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.771391 (E_RNA) where: Base-Base interactions energy: -564.753 where: short stacking energy: -240.350 Base-Backbone interact. energy: -0.963 local terms energy: -257.055858 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -796.032675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.305173 (E_RNA) where: Base-Base interactions energy: -548.683 where: short stacking energy: -229.131 Base-Backbone interact. energy: -0.412 local terms energy: -248.209831 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -68.662 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -780.574840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.574840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.423597 (E_RNA) where: Base-Base interactions energy: -529.718 where: short stacking energy: -220.998 Base-Backbone interact. energy: 0.349 local terms energy: -254.054578 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -65.260 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -755.222048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.700205 (E_RNA) where: Base-Base interactions energy: -524.842 where: short stacking energy: -203.292 Base-Backbone interact. energy: -1.330 local terms energy: -229.528215 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -57.674 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -707.073183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.322294 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -198.933 Base-Backbone interact. energy: 0.701 local terms energy: -222.857099 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -55.293 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -699.734268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.734268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.057840 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -177.068 Base-Backbone interact. energy: -1.978 local terms energy: -193.718084 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -52.568 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -636.324268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.324268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.405279 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.096 local terms energy: -197.010775 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -887.914008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.914008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.666143 (E_RNA) where: Base-Base interactions energy: -611.863 where: short stacking energy: -263.346 Base-Backbone interact. energy: -1.150 local terms energy: -275.654018 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -878.197003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.197003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.139300 (E_RNA) where: Base-Base interactions energy: -596.592 where: short stacking energy: -260.660 Base-Backbone interact. energy: -0.900 local terms energy: -281.647330 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -80.419 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -846.662176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.662176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.286290 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -247.334 Base-Backbone interact. energy: -0.481 local terms energy: -266.568041 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -74.140 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -825.488876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.488876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.539981 (E_RNA) where: Base-Base interactions energy: -579.435 where: short stacking energy: -240.739 Base-Backbone interact. energy: -0.030 local terms energy: -247.075745 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -69.374 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -793.021774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.021774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.831231 (E_RNA) where: Base-Base interactions energy: -557.700 where: short stacking energy: -229.398 Base-Backbone interact. energy: 0.412 local terms energy: -236.543574 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -60.923 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -776.444803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.444803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.807948 (E_RNA) where: Base-Base interactions energy: -535.182 where: short stacking energy: -230.856 Base-Backbone interact. energy: -0.935 local terms energy: -241.690830 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -69.521 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -767.793389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.793389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.691028 (E_RNA) where: Base-Base interactions energy: -526.788 where: short stacking energy: -206.896 Base-Backbone interact. energy: -0.591 local terms energy: -241.312981 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -65.139 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -715.679871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.679871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.206515 (E_RNA) where: Base-Base interactions energy: -485.172 where: short stacking energy: -187.311 Base-Backbone interact. energy: -0.783 local terms energy: -230.251006 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -719.659047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.659047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.773771 (E_RNA) where: Base-Base interactions energy: -509.406 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.842 local terms energy: -210.525246 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -642.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.364309 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -172.730 Base-Backbone interact. energy: 1.774 local terms energy: -212.847070 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -913.663879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.663879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.102950 (E_RNA) where: Base-Base interactions energy: -631.907 where: short stacking energy: -249.340 Base-Backbone interact. energy: 1.478 local terms energy: -286.035859 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -74.624 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -876.303305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.852102 (E_RNA) where: Base-Base interactions energy: -603.606 where: short stacking energy: -260.430 Base-Backbone interact. energy: -0.862 local terms energy: -272.383823 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -843.904774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.904774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.665113 (E_RNA) where: Base-Base interactions energy: -569.437 where: short stacking energy: -242.427 Base-Backbone interact. energy: -0.074 local terms energy: -276.154952 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -816.949736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.949736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.562803 (E_RNA) where: Base-Base interactions energy: -559.325 where: short stacking energy: -229.356 Base-Backbone interact. energy: -1.329 local terms energy: -256.909019 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -783.400261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.400261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.211406 (E_RNA) where: Base-Base interactions energy: -547.520 where: short stacking energy: -218.225 Base-Backbone interact. energy: -0.256 local terms energy: -236.434823 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -758.778954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.778954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.014091 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -211.742 Base-Backbone interact. energy: -0.426 local terms energy: -232.530637 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -60.821 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -750.431384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.431384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.919249 (E_RNA) where: Base-Base interactions energy: -529.762 where: short stacking energy: -211.956 Base-Backbone interact. energy: -1.075 local terms energy: -220.082421 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -706.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.529148 (E_RNA) where: Base-Base interactions energy: -497.502 where: short stacking energy: -195.545 Base-Backbone interact. energy: -1.481 local terms energy: -208.546215 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -709.416387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.416387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.110456 (E_RNA) where: Base-Base interactions energy: -485.604 where: short stacking energy: -192.885 Base-Backbone interact. energy: 0.519 local terms energy: -226.169022 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -657.989255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.989255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.796300 (E_RNA) where: Base-Base interactions energy: -454.547 where: short stacking energy: -182.376 Base-Backbone interact. energy: -1.395 local terms energy: -207.854327 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -885.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.055575 (E_RNA) where: Base-Base interactions energy: -606.872 where: short stacking energy: -255.927 Base-Backbone interact. energy: -1.420 local terms energy: -277.764000 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -77.358 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: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -883.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.076682 (E_RNA) where: Base-Base interactions energy: -606.200 where: short stacking energy: -261.720 Base-Backbone interact. energy: 1.359 local terms energy: -280.235079 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -79.522 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -853.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.064163 (E_RNA) where: Base-Base interactions energy: -588.336 where: short stacking energy: -247.259 Base-Backbone interact. energy: -0.742 local terms energy: -264.986216 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -72.219 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: 314 Temperature: 1.050000 Total energy: -824.557764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.557764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.219473 (E_RNA) where: Base-Base interactions energy: -563.894 where: short stacking energy: -249.559 Base-Backbone interact. energy: 0.444 local terms energy: -261.769430 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -83.734 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -790.156234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.156234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.653654 (E_RNA) where: Base-Base interactions energy: -535.594 where: short stacking energy: -222.360 Base-Backbone interact. energy: -0.905 local terms energy: -256.155347 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 2.497 (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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -763.365987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.365987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.702758 (E_RNA) where: Base-Base interactions energy: -522.865 where: short stacking energy: -208.446 Base-Backbone interact. energy: 0.868 local terms energy: -243.705983 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -765.522022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.522022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.155496 (E_RNA) where: Base-Base interactions energy: -532.677 where: short stacking energy: -226.267 Base-Backbone interact. energy: -0.628 local terms energy: -232.850655 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -701.009906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.009906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.031805 (E_RNA) where: Base-Base interactions energy: -482.012 where: short stacking energy: -186.392 Base-Backbone interact. energy: -1.617 local terms energy: -218.403440 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -629.297707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.297707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.360310 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.850 local terms energy: -191.957267 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -685.885732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.885732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.472841 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -194.871 Base-Backbone interact. energy: -0.719 local terms energy: -210.251718 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -893.812270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.812270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.388186 (E_RNA) where: Base-Base interactions energy: -614.261 where: short stacking energy: -263.478 Base-Backbone interact. energy: -0.083 local terms energy: -280.043853 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -871.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.878419 (E_RNA) where: Base-Base interactions energy: -581.415 where: short stacking energy: -253.916 Base-Backbone interact. energy: -0.355 local terms energy: -291.108458 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -75.720 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -859.357371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.357371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.710332 (E_RNA) where: Base-Base interactions energy: -586.588 where: short stacking energy: -242.690 Base-Backbone interact. energy: -0.679 local terms energy: -272.442666 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -817.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.069192 (E_RNA) where: Base-Base interactions energy: -557.135 where: short stacking energy: -219.026 Base-Backbone interact. energy: -0.280 local terms energy: -260.654214 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -72.419 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -783.329866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.329866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.054019 (E_RNA) where: Base-Base interactions energy: -549.919 where: short stacking energy: -228.903 Base-Backbone interact. energy: -1.095 local terms energy: -233.040158 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -60.919 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -785.840833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.840833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.893532 (E_RNA) where: Base-Base interactions energy: -538.325 where: short stacking energy: -210.220 Base-Backbone interact. energy: 1.203 local terms energy: -249.772212 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -751.795983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.795983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.747113 (E_RNA) where: Base-Base interactions energy: -527.580 where: short stacking energy: -216.062 Base-Backbone interact. energy: -1.241 local terms energy: -223.926412 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -64.055 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -697.818754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.818754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.938746 (E_RNA) where: Base-Base interactions energy: -473.784 where: short stacking energy: -192.383 Base-Backbone interact. energy: -1.405 local terms energy: -223.749269 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -58.701 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -620.084474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.759265 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -155.664 Base-Backbone interact. energy: -1.661 local terms energy: -189.354505 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 5.675 (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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -681.633072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.633072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.947186 (E_RNA) where: Base-Base interactions energy: -470.536 where: short stacking energy: -188.919 Base-Backbone interact. energy: -0.205 local terms energy: -212.262572 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -901.093651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.093651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.221528 (E_RNA) where: Base-Base interactions energy: -624.373 where: short stacking energy: -257.753 Base-Backbone interact. energy: -0.127 local terms energy: -276.721677 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -895.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.920968 (E_RNA) where: Base-Base interactions energy: -612.415 where: short stacking energy: -258.619 Base-Backbone interact. energy: -0.229 local terms energy: -284.276952 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -809.402903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.402903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.280662 (E_RNA) where: Base-Base interactions energy: -568.372 where: short stacking energy: -222.607 Base-Backbone interact. energy: 0.069 local terms energy: -242.482943 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -835.730494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.730494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.687399 (E_RNA) where: Base-Base interactions energy: -579.635 where: short stacking energy: -242.129 Base-Backbone interact. energy: -0.395 local terms energy: -257.658092 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -69.887 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -806.557792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.557792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.259853 (E_RNA) where: Base-Base interactions energy: -567.935 where: short stacking energy: -222.954 Base-Backbone interact. energy: -0.425 local terms energy: -238.899250 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -758.638226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.638226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.099450 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -204.637 Base-Backbone interact. energy: -2.364 local terms energy: -223.112079 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -54.155 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -747.592184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.592184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.344395 (E_RNA) where: Base-Base interactions energy: -514.013 where: short stacking energy: -210.238 Base-Backbone interact. energy: -1.185 local terms energy: -233.145825 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -714.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.145241 (E_RNA) where: Base-Base interactions energy: -514.705 where: short stacking energy: -212.180 Base-Backbone interact. energy: 1.739 local terms energy: -203.178908 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -56.263 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -685.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.173983 (E_RNA) where: Base-Base interactions energy: -487.054 where: short stacking energy: -195.851 Base-Backbone interact. energy: -0.486 local terms energy: -198.634427 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.844 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -636.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.547880 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.568 local terms energy: -194.412964 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.609 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -892.839404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.839404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.132358 (E_RNA) where: Base-Base interactions energy: -610.947 where: short stacking energy: -248.467 Base-Backbone interact. energy: -0.357 local terms energy: -281.828864 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -879.006013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.006013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.574066 (E_RNA) where: Base-Base interactions energy: -601.520 where: short stacking energy: -259.479 Base-Backbone interact. energy: 0.367 local terms energy: -278.421835 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -76.783 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -807.523271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.523271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.729770 (E_RNA) where: Base-Base interactions energy: -562.683 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.415 local terms energy: -244.631170 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -811.219617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.219617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.745879 (E_RNA) where: Base-Base interactions energy: -564.184 where: short stacking energy: -234.426 Base-Backbone interact. energy: -0.494 local terms energy: -248.415828 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -795.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.352252 (E_RNA) where: Base-Base interactions energy: -534.716 where: short stacking energy: -218.564 Base-Backbone interact. energy: -0.258 local terms energy: -261.377755 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -764.346459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.346459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.646399 (E_RNA) where: Base-Base interactions energy: -545.488 where: short stacking energy: -222.844 Base-Backbone interact. energy: -0.907 local terms energy: -218.251134 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -749.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.945254 (E_RNA) where: Base-Base interactions energy: -514.368 where: short stacking energy: -221.650 Base-Backbone interact. energy: -0.197 local terms energy: -237.379874 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -720.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.484717 (E_RNA) where: Base-Base interactions energy: -509.030 where: short stacking energy: -200.860 Base-Backbone interact. energy: -0.600 local terms energy: -212.435181 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -677.195412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.530845 (E_RNA) where: Base-Base interactions energy: -497.332 where: short stacking energy: -193.431 Base-Backbone interact. energy: -2.190 local terms energy: -179.008446 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -630.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483530 (E_RNA) where: Base-Base interactions energy: -458.242 where: short stacking energy: -180.178 Base-Backbone interact. energy: 1.024 local terms energy: -178.265639 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -895.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.843761 (E_RNA) where: Base-Base interactions energy: -612.363 where: short stacking energy: -274.205 Base-Backbone interact. energy: -0.774 local terms energy: -282.707306 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -881.517925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.517925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.800821 (E_RNA) where: Base-Base interactions energy: -600.797 where: short stacking energy: -252.122 Base-Backbone interact. energy: -0.489 local terms energy: -280.514298 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -820.544465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.544465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.798859 (E_RNA) where: Base-Base interactions energy: -568.593 where: short stacking energy: -226.955 Base-Backbone interact. energy: -0.395 local terms energy: -251.810660 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -794.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.582814 (E_RNA) where: Base-Base interactions energy: -549.860 where: short stacking energy: -224.729 Base-Backbone interact. energy: -0.818 local terms energy: -243.904947 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -794.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.542163 (E_RNA) where: Base-Base interactions energy: -548.604 where: short stacking energy: -219.540 Base-Backbone interact. energy: 2.317 local terms energy: -248.255190 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -762.916116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.916116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.692579 (E_RNA) where: Base-Base interactions energy: -517.240 where: short stacking energy: -204.140 Base-Backbone interact. energy: -0.581 local terms energy: -247.871349 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -746.500104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.500104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.130699 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -191.405 Base-Backbone interact. energy: -1.018 local terms energy: -226.682020 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -45.169 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -712.832679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.313587 (E_RNA) where: Base-Base interactions energy: -499.718 where: short stacking energy: -196.534 Base-Backbone interact. energy: -0.929 local terms energy: -213.666575 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -52.370 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -675.016355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.016355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.605312 (E_RNA) where: Base-Base interactions energy: -454.460 where: short stacking energy: -175.102 Base-Backbone interact. energy: 0.132 local terms energy: -225.277577 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -677.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.344023 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.617 local terms energy: -210.632402 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -51.973 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -901.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.282281 (E_RNA) where: Base-Base interactions energy: -608.224 where: short stacking energy: -269.989 Base-Backbone interact. energy: -0.263 local terms energy: -293.795371 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -82.630 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -875.511303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.511303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.723600 (E_RNA) where: Base-Base interactions energy: -595.059 where: short stacking energy: -253.934 Base-Backbone interact. energy: -0.327 local terms energy: -280.337932 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -835.471683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.471683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.456325 (E_RNA) where: Base-Base interactions energy: -568.384 where: short stacking energy: -238.726 Base-Backbone interact. energy: -0.239 local terms energy: -267.833515 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -71.136 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -812.976736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.976736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.546204 (E_RNA) where: Base-Base interactions energy: -556.677 where: short stacking energy: -219.674 Base-Backbone interact. energy: -1.838 local terms energy: -255.031734 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -66.792 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -768.669311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.669311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.627515 (E_RNA) where: Base-Base interactions energy: -519.941 where: short stacking energy: -214.988 Base-Backbone interact. energy: -0.828 local terms energy: -248.858191 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -762.937934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.937934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.137585 (E_RNA) where: Base-Base interactions energy: -529.806 where: short stacking energy: -210.945 Base-Backbone interact. energy: -0.333 local terms energy: -233.998751 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -61.639 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -714.096938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.096938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.358215 (E_RNA) where: Base-Base interactions energy: -507.556 where: short stacking energy: -200.253 Base-Backbone interact. energy: 0.309 local terms energy: -207.111819 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -727.458057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.148059 (E_RNA) where: Base-Base interactions energy: -492.386 where: short stacking energy: -205.439 Base-Backbone interact. energy: -0.477 local terms energy: -237.285218 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -640.989979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.989979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002859 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -173.554 Base-Backbone interact. energy: -1.613 local terms energy: -216.324424 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -650.998447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.998447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.054713 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -179.384 Base-Backbone interact. energy: 0.610 local terms energy: -191.537275 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -878.912837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.912837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.034847 (E_RNA) where: Base-Base interactions energy: -600.124 where: short stacking energy: -254.938 Base-Backbone interact. energy: -0.911 local terms energy: -278.999993 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -859.367807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.367807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.228977 (E_RNA) where: Base-Base interactions energy: -588.106 where: short stacking energy: -240.140 Base-Backbone interact. energy: 4.396 local terms energy: -277.519093 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -73.477 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -861.021502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.021502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.379217 (E_RNA) where: Base-Base interactions energy: -602.889 where: short stacking energy: -252.227 Base-Backbone interact. energy: -0.472 local terms energy: -258.018152 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -77.906 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -827.831857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.831857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.311244 (E_RNA) where: Base-Base interactions energy: -570.202 where: short stacking energy: -240.373 Base-Backbone interact. energy: -0.571 local terms energy: -257.538625 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -69.901 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -791.662706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.516719 (E_RNA) where: Base-Base interactions energy: -547.507 where: short stacking energy: -217.148 Base-Backbone interact. energy: -2.525 local terms energy: -242.485020 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -58.309 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -756.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.439642 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -216.579 Base-Backbone interact. energy: -0.208 local terms energy: -224.446763 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -754.858050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.858050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.688054 (E_RNA) where: Base-Base interactions energy: -513.536 where: short stacking energy: -200.257 Base-Backbone interact. energy: -1.086 local terms energy: -241.066592 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -61.352 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -705.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.871324 (E_RNA) where: Base-Base interactions energy: -495.965 where: short stacking energy: -205.893 Base-Backbone interact. energy: -0.546 local terms energy: -210.601517 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -704.773333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.773333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.201930 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -180.686 Base-Backbone interact. energy: 0.667 local terms energy: -216.563888 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -57.330 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -636.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.275857 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -176.270 Base-Backbone interact. energy: -1.388 local terms energy: -197.899978 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -37.384 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -884.926102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.926102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.328475 (E_RNA) where: Base-Base interactions energy: -609.421 where: short stacking energy: -250.681 Base-Backbone interact. energy: 1.925 local terms energy: -277.831918 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -68.907 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -881.502331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.502331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.378255 (E_RNA) where: Base-Base interactions energy: -611.844 where: short stacking energy: -251.501 Base-Backbone interact. energy: -0.184 local terms energy: -270.350463 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -71.719 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -842.156196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.156196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.898927 (E_RNA) where: Base-Base interactions energy: -588.722 where: short stacking energy: -246.297 Base-Backbone interact. energy: -1.138 local terms energy: -253.038168 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -818.563898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.563898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.826374 (E_RNA) where: Base-Base interactions energy: -573.411 where: short stacking energy: -233.904 Base-Backbone interact. energy: -0.570 local terms energy: -245.845373 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -65.180 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -783.945104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.945104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.617481 (E_RNA) where: Base-Base interactions energy: -559.437 where: short stacking energy: -214.689 Base-Backbone interact. energy: 1.692 local terms energy: -226.872314 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -57.630 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -744.165288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.165288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.944790 (E_RNA) where: Base-Base interactions energy: -512.042 where: short stacking energy: -215.122 Base-Backbone interact. energy: 0.524 local terms energy: -233.426864 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -732.039916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.039916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.158801 (E_RNA) where: Base-Base interactions energy: -509.137 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.627 local terms energy: -223.395520 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -55.955 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -720.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.028404 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -203.207 Base-Backbone interact. energy: -0.983 local terms energy: -217.541070 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -61.074 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -713.086604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.086604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.414382 (E_RNA) where: Base-Base interactions energy: -498.853 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.342 local terms energy: -216.219783 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -614.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.233608 (E_RNA) where: Base-Base interactions energy: -453.291 where: short stacking energy: -180.805 Base-Backbone interact. energy: -0.615 local terms energy: -169.327604 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -876.151810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.151810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.395351 (E_RNA) where: Base-Base interactions energy: -593.783 where: short stacking energy: -252.895 Base-Backbone interact. energy: -0.090 local terms energy: -283.521658 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -76.149 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -867.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.871305 (E_RNA) where: Base-Base interactions energy: -602.020 where: short stacking energy: -246.381 Base-Backbone interact. energy: 0.081 local terms energy: -266.931514 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -74.402 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -849.261119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.261119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.134304 (E_RNA) where: Base-Base interactions energy: -591.347 where: short stacking energy: -235.609 Base-Backbone interact. energy: -0.681 local terms energy: -259.107164 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -797.970869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.804537 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -221.986 Base-Backbone interact. energy: -0.655 local terms energy: -246.004218 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -60.477 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -779.703325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.703325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.258870 (E_RNA) where: Base-Base interactions energy: -552.654 where: short stacking energy: -220.265 Base-Backbone interact. energy: -0.066 local terms energy: -227.539414 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -64.719 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -772.848313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.848313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.110343 (E_RNA) where: Base-Base interactions energy: -524.646 where: short stacking energy: -209.835 Base-Backbone interact. energy: -1.867 local terms energy: -247.598129 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -62.481 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -764.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.608441 (E_RNA) where: Base-Base interactions energy: -524.244 where: short stacking energy: -210.418 Base-Backbone interact. energy: 0.536 local terms energy: -242.900395 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -60.909 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -736.819998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.819998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.400585 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.283 local terms energy: -228.907243 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -719.811172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.811172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.254726 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.469 local terms energy: -210.466811 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -59.689 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -611.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483339 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -157.444 Base-Backbone interact. energy: -3.894 local terms energy: -193.268501 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -871.796066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.796066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.863104 (E_RNA) where: Base-Base interactions energy: -603.297 where: short stacking energy: -266.648 Base-Backbone interact. energy: -1.771 local terms energy: -268.794871 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -70.028 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -874.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.841388 (E_RNA) where: Base-Base interactions energy: -599.553 where: short stacking energy: -252.625 Base-Backbone interact. energy: -0.318 local terms energy: -274.970486 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -85.183 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -851.362982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.362982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.480873 (E_RNA) where: Base-Base interactions energy: -596.408 where: short stacking energy: -238.963 Base-Backbone interact. energy: 0.693 local terms energy: -257.766066 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -825.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.074656 (E_RNA) where: Base-Base interactions energy: -573.719 where: short stacking energy: -234.005 Base-Backbone interact. energy: 0.058 local terms energy: -251.413307 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -799.458933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.458933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.553351 (E_RNA) where: Base-Base interactions energy: -539.551 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.677 local terms energy: -260.325553 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -61.259 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -769.164742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.164742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.452629 (E_RNA) where: Base-Base interactions energy: -519.962 where: short stacking energy: -198.179 Base-Backbone interact. energy: -1.098 local terms energy: -250.393532 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -762.547380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.547380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.658466 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -214.562 Base-Backbone interact. energy: 0.358 local terms energy: -231.516420 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -62.332 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -722.055120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.055120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.606669 (E_RNA) where: Base-Base interactions energy: -491.542 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.292 local terms energy: -230.772782 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -67.876 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -726.571441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.571441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.814330 (E_RNA) where: Base-Base interactions energy: -502.779 where: short stacking energy: -197.957 Base-Backbone interact. energy: 0.105 local terms energy: -226.140432 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -55.728 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -617.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.600529 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -169.376 Base-Backbone interact. energy: 6.599 local terms energy: -196.315649 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -885.885791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.885791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.460454 (E_RNA) where: Base-Base interactions energy: -615.957 where: short stacking energy: -273.966 Base-Backbone interact. energy: -0.390 local terms energy: -271.113401 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -76.678 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -851.561644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.561644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.985280 (E_RNA) where: Base-Base interactions energy: -578.496 where: short stacking energy: -251.379 Base-Backbone interact. energy: -0.244 local terms energy: -275.245817 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -73.696 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -836.696759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.696759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.757585 (E_RNA) where: Base-Base interactions energy: -582.143 where: short stacking energy: -229.649 Base-Backbone interact. energy: -0.346 local terms energy: -255.268745 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -64.809 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -825.820514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.820514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.485612 (E_RNA) where: Base-Base interactions energy: -567.849 where: short stacking energy: -234.279 Base-Backbone interact. energy: -0.617 local terms energy: -258.019182 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -71.277 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -803.168048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.168048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.690741 (E_RNA) where: Base-Base interactions energy: -559.638 where: short stacking energy: -226.521 Base-Backbone interact. energy: -0.429 local terms energy: -244.624121 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -62.038 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -773.579477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.579477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.308987 (E_RNA) where: Base-Base interactions energy: -526.278 where: short stacking energy: -212.750 Base-Backbone interact. energy: -0.652 local terms energy: -248.378576 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -69.753 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -754.567670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.567670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.079988 (E_RNA) where: Base-Base interactions energy: -518.247 where: short stacking energy: -216.776 Base-Backbone interact. energy: -1.093 local terms energy: -236.739879 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -51.435 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -732.950156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.950156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.228891 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.147 local terms energy: -235.917978 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -729.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.957705 (E_RNA) where: Base-Base interactions energy: -501.301 where: short stacking energy: -190.028 Base-Backbone interact. energy: -0.403 local terms energy: -228.253535 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -614.856722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.683763 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -147.626 Base-Backbone interact. energy: 0.725 local terms energy: -214.538485 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -886.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.610447 (E_RNA) where: Base-Base interactions energy: -607.758 where: short stacking energy: -257.459 Base-Backbone interact. energy: -1.055 local terms energy: -279.798088 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -845.742720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.742720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.355073 (E_RNA) where: Base-Base interactions energy: -595.067 where: short stacking energy: -245.137 Base-Backbone interact. energy: 0.145 local terms energy: -251.433180 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -849.850579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.850579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.397967 (E_RNA) where: Base-Base interactions energy: -579.558 where: short stacking energy: -244.085 Base-Backbone interact. energy: 0.321 local terms energy: -271.161505 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -70.083 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: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -830.820789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.820789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.385003 (E_RNA) where: Base-Base interactions energy: -569.613 where: short stacking energy: -241.313 Base-Backbone interact. energy: -1.795 local terms energy: -261.977679 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -69.476 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -814.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.642499 (E_RNA) where: Base-Base interactions energy: -569.098 where: short stacking energy: -232.592 Base-Backbone interact. energy: 1.086 local terms energy: -247.630324 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -71.207 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -805.069712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.069712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.614383 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -226.460 Base-Backbone interact. energy: -1.244 local terms energy: -247.218201 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -67.291 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -757.576405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.576405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.705472 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -206.801 Base-Backbone interact. energy: 0.889 local terms energy: -232.078449 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -65.462 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -716.559417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.883228 (E_RNA) where: Base-Base interactions energy: -487.649 where: short stacking energy: -195.332 Base-Backbone interact. energy: 0.356 local terms energy: -232.590293 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -682.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.822763 (E_RNA) where: Base-Base interactions energy: -482.488 where: short stacking energy: -189.662 Base-Backbone interact. energy: -0.729 local terms energy: -200.606600 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.967 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -631.760955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.760955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.229842 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -182.909 Base-Backbone interact. energy: -1.568 local terms energy: -196.298817 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 8.469 (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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -886.365631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.365631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.203301 (E_RNA) where: Base-Base interactions energy: -612.720 where: short stacking energy: -259.167 Base-Backbone interact. energy: -1.281 local terms energy: -274.201703 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -75.631 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -857.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.601286 (E_RNA) where: Base-Base interactions energy: -592.338 where: short stacking energy: -232.090 Base-Backbone interact. energy: -0.925 local terms energy: -266.337726 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -70.972 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -839.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.904285 (E_RNA) where: Base-Base interactions energy: -574.468 where: short stacking energy: -228.257 Base-Backbone interact. energy: -0.745 local terms energy: -265.690978 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -70.166 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -820.649102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.649102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.498041 (E_RNA) where: Base-Base interactions energy: -560.149 where: short stacking energy: -238.156 Base-Backbone interact. energy: 0.141 local terms energy: -261.489944 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -77.940 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -799.715309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.715309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.764595 (E_RNA) where: Base-Base interactions energy: -552.596 where: short stacking energy: -219.732 Base-Backbone interact. energy: -0.797 local terms energy: -247.371791 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -65.274 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -797.925390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.925390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.825020 (E_RNA) where: Base-Base interactions energy: -562.256 where: short stacking energy: -230.146 Base-Backbone interact. energy: -0.661 local terms energy: -235.908350 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -66.676 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -759.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.129069 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -209.497 Base-Backbone interact. energy: 0.132 local terms energy: -232.289717 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -61.394 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -724.163985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.163985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.454645 (E_RNA) where: Base-Base interactions energy: -510.512 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.314 local terms energy: -214.628873 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -61.735 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -663.794281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.794281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.229937 (E_RNA) where: Base-Base interactions energy: -464.454 where: short stacking energy: -186.240 Base-Backbone interact. energy: -1.063 local terms energy: -202.713086 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -667.337335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.337335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.269223 (E_RNA) where: Base-Base interactions energy: -486.437 where: short stacking energy: -200.184 Base-Backbone interact. energy: -0.761 local terms energy: -182.071185 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -48.230 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -891.446245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.446245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.177076 (E_RNA) where: Base-Base interactions energy: -617.659 where: short stacking energy: -258.370 Base-Backbone interact. energy: -0.667 local terms energy: -273.850709 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -73.890 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -869.735954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.735954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.801447 (E_RNA) where: Base-Base interactions energy: -601.007 where: short stacking energy: -250.526 Base-Backbone interact. energy: -0.439 local terms energy: -269.355132 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -78.500 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -838.707139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.707139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.679614 (E_RNA) where: Base-Base interactions energy: -573.813 where: short stacking energy: -246.359 Base-Backbone interact. energy: -1.282 local terms energy: -265.585391 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -74.752 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -834.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.348387 (E_RNA) where: Base-Base interactions energy: -574.965 where: short stacking energy: -235.837 Base-Backbone interact. energy: -0.008 local terms energy: -260.375149 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -65.547 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -805.837585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.837585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.539157 (E_RNA) where: Base-Base interactions energy: -554.981 where: short stacking energy: -226.034 Base-Backbone interact. energy: 0.215 local terms energy: -252.773190 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -772.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.354464 (E_RNA) where: Base-Base interactions energy: -544.624 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.503 local terms energy: -229.227867 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -790.618410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.618410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.200672 (E_RNA) where: Base-Base interactions energy: -537.480 where: short stacking energy: -209.805 Base-Backbone interact. energy: -0.625 local terms energy: -253.095777 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -64.108 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -724.889218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.889218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.327927 (E_RNA) where: Base-Base interactions energy: -498.290 where: short stacking energy: -201.716 Base-Backbone interact. energy: -1.072 local terms energy: -226.966561 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -57.974 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -687.746420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.866711 (E_RNA) where: Base-Base interactions energy: -473.574 where: short stacking energy: -179.279 Base-Backbone interact. energy: -1.086 local terms energy: -220.206908 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -696.320676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.005890 (E_RNA) where: Base-Base interactions energy: -482.683 where: short stacking energy: -187.223 Base-Backbone interact. energy: -1.768 local terms energy: -213.554676 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -871.735946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.735946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.073098 (E_RNA) where: Base-Base interactions energy: -610.120 where: short stacking energy: -253.242 Base-Backbone interact. energy: -0.126 local terms energy: -261.827542 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -79.347 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -878.004675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.004675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.542129 (E_RNA) where: Base-Base interactions energy: -607.857 where: short stacking energy: -260.522 Base-Backbone interact. energy: -0.010 local terms energy: -270.675005 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -828.015086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.015086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.288672 (E_RNA) where: Base-Base interactions energy: -581.374 where: short stacking energy: -232.198 Base-Backbone interact. energy: -0.795 local terms energy: -247.119562 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -67.649 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -813.677842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.677842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.680232 (E_RNA) where: Base-Base interactions energy: -556.780 where: short stacking energy: -239.293 Base-Backbone interact. energy: -1.245 local terms energy: -256.655660 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -70.478 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -783.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.413840 (E_RNA) where: Base-Base interactions energy: -548.625 where: short stacking energy: -224.812 Base-Backbone interact. energy: -0.662 local terms energy: -235.126701 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -755.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517940 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -219.646 Base-Backbone interact. energy: -1.475 local terms energy: -239.500874 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -61.717 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -762.874900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.874900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.218459 (E_RNA) where: Base-Base interactions energy: -524.125 where: short stacking energy: -208.511 Base-Backbone interact. energy: -1.602 local terms energy: -237.492062 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -737.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.122966 (E_RNA) where: Base-Base interactions energy: -534.437 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.198 local terms energy: -204.487565 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 1.991 (S_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: 328 Temperature: 1.300000 Total energy: -711.048298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.607774 (E_RNA) where: Base-Base interactions energy: -498.640 where: short stacking energy: -184.523 Base-Backbone interact. energy: 6.437 local terms energy: -219.405028 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -638.272974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.272974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.269488 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.905 local terms energy: -203.242634 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -885.327846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.327846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.380573 (E_RNA) where: Base-Base interactions energy: -617.416 where: short stacking energy: -260.995 Base-Backbone interact. energy: -0.491 local terms energy: -268.473313 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -76.456 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -874.273573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.273573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.226578 (E_RNA) where: Base-Base interactions energy: -598.435 where: short stacking energy: -239.179 Base-Backbone interact. energy: -0.513 local terms energy: -276.279305 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -73.555 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -831.605577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.605577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.979964 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -234.426 Base-Backbone interact. energy: -1.630 local terms energy: -243.069558 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -820.845897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.845897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.316447 (E_RNA) where: Base-Base interactions energy: -567.667 where: short stacking energy: -235.024 Base-Backbone interact. energy: -0.317 local terms energy: -253.332810 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -807.259910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.259910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.693184 (E_RNA) where: Base-Base interactions energy: -562.203 where: short stacking energy: -234.665 Base-Backbone interact. energy: -0.325 local terms energy: -246.165047 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -73.334 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -773.414782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.174218 (E_RNA) where: Base-Base interactions energy: -531.596 where: short stacking energy: -216.442 Base-Backbone interact. energy: 2.670 local terms energy: -245.247906 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -70.062 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -763.260763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.260763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699949 (E_RNA) where: Base-Base interactions energy: -536.484 where: short stacking energy: -227.158 Base-Backbone interact. energy: -0.129 local terms energy: -227.086542 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -60.186 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: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -745.306157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.306157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.222813 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -216.178 Base-Backbone interact. energy: 0.590 local terms energy: -214.118901 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -64.635 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -708.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.724501 (E_RNA) where: Base-Base interactions energy: -489.428 where: short stacking energy: -194.606 Base-Backbone interact. energy: -0.877 local terms energy: -219.419681 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -620.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253475 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -170.543 Base-Backbone interact. energy: 3.445 local terms energy: -201.103687 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -895.074739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.074739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.973876 (E_RNA) where: Base-Base interactions energy: -606.134 where: short stacking energy: -264.263 Base-Backbone interact. energy: 0.092 local terms energy: -289.931609 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -81.168 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -876.795671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.795671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.522920 (E_RNA) where: Base-Base interactions energy: -603.059 where: short stacking energy: -255.666 Base-Backbone interact. energy: -0.544 local terms energy: -274.919678 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 1.727 (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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -839.841353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.841353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.412293 (E_RNA) where: Base-Base interactions energy: -586.177 where: short stacking energy: -233.127 Base-Backbone interact. energy: -1.113 local terms energy: -253.122226 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -832.021518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.021518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.157287 (E_RNA) where: Base-Base interactions energy: -558.938 where: short stacking energy: -232.014 Base-Backbone interact. energy: -0.693 local terms energy: -273.526252 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -65.098 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -812.501529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.501529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.019725 (E_RNA) where: Base-Base interactions energy: -569.745 where: short stacking energy: -243.165 Base-Backbone interact. energy: -0.238 local terms energy: -243.036485 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -772.877640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.877640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.768651 (E_RNA) where: Base-Base interactions energy: -541.878 where: short stacking energy: -204.302 Base-Backbone interact. energy: -0.303 local terms energy: -232.588104 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 1.891 (S_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: 330 Temperature: 1.200000 Total energy: -752.456482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.456482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.834107 (E_RNA) where: Base-Base interactions energy: -527.510 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.725 local terms energy: -225.599702 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.587 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -734.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.689832 (E_RNA) where: Base-Base interactions energy: -499.849 where: short stacking energy: -199.648 Base-Backbone interact. energy: 1.292 local terms energy: -237.132600 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -62.558 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -705.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.554625 (E_RNA) where: Base-Base interactions energy: -478.069 where: short stacking energy: -188.084 Base-Backbone interact. energy: -0.129 local terms energy: -228.355925 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -624.088453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.448132 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.407 local terms energy: -206.417100 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -906.880632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.880632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.027495 (E_RNA) where: Base-Base interactions energy: -627.236 where: short stacking energy: -259.515 Base-Backbone interact. energy: -0.058 local terms energy: -280.733792 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -858.100922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.100922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367556 (E_RNA) where: Base-Base interactions energy: -589.660 where: short stacking energy: -239.397 Base-Backbone interact. energy: -1.601 local terms energy: -267.106580 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -840.864282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.864282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.511372 (E_RNA) where: Base-Base interactions energy: -566.802 where: short stacking energy: -237.176 Base-Backbone interact. energy: 0.054 local terms energy: -274.789940 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -798.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.242619 (E_RNA) where: Base-Base interactions energy: -539.488 where: short stacking energy: -222.790 Base-Backbone interact. energy: -1.009 local terms energy: -258.745932 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -60.400 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -791.495731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.495731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.135408 (E_RNA) where: Base-Base interactions energy: -553.770 where: short stacking energy: -216.333 Base-Backbone interact. energy: -0.888 local terms energy: -237.477568 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -59.352 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: 331 Temperature: 1.150000 Total energy: -775.431256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.256114 (E_RNA) where: Base-Base interactions energy: -525.840 where: short stacking energy: -210.346 Base-Backbone interact. energy: -1.028 local terms energy: -249.387488 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -66.464 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -761.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.896745 (E_RNA) where: Base-Base interactions energy: -538.772 where: short stacking energy: -213.570 Base-Backbone interact. energy: 0.147 local terms energy: -224.271383 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -719.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.361741 (E_RNA) where: Base-Base interactions energy: -501.277 where: short stacking energy: -193.092 Base-Backbone interact. energy: -0.365 local terms energy: -218.719794 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -702.215984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.215984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.551913 (E_RNA) where: Base-Base interactions energy: -478.056 where: short stacking energy: -181.677 Base-Backbone interact. energy: -0.778 local terms energy: -224.718142 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.526 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -643.742438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.742438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.799427 (E_RNA) where: Base-Base interactions energy: -456.243 where: short stacking energy: -188.330 Base-Backbone interact. energy: -0.152 local terms energy: -191.404011 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -875.142010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.142010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.528293 (E_RNA) where: Base-Base interactions energy: -600.427 where: short stacking energy: -250.433 Base-Backbone interact. energy: -0.921 local terms energy: -276.179899 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -77.455 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -869.927496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.927496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.638989 (E_RNA) where: Base-Base interactions energy: -605.464 where: short stacking energy: -266.269 Base-Backbone interact. energy: 0.913 local terms energy: -266.088728 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -72.220 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -853.650754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.650754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.656101 (E_RNA) where: Base-Base interactions energy: -579.402 where: short stacking energy: -248.650 Base-Backbone interact. energy: -0.243 local terms energy: -275.011196 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -76.249 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -814.138569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.138569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.006033 (E_RNA) where: Base-Base interactions energy: -568.466 where: short stacking energy: -235.527 Base-Backbone interact. energy: 0.204 local terms energy: -246.744075 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -811.701565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.701565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.314897 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -229.697 Base-Backbone interact. energy: -0.105 local terms energy: -251.045226 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -62.251 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -763.658667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.221644 (E_RNA) where: Base-Base interactions energy: -527.284 where: short stacking energy: -225.353 Base-Backbone interact. energy: -1.242 local terms energy: -235.695525 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -768.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.633983 (E_RNA) where: Base-Base interactions energy: -527.424 where: short stacking energy: -209.964 Base-Backbone interact. energy: -0.790 local terms energy: -242.419718 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -62.511 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -726.590786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.590786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.362923 (E_RNA) where: Base-Base interactions energy: -500.909 where: short stacking energy: -189.637 Base-Backbone interact. energy: -0.904 local terms energy: -225.549683 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -699.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.498690 (E_RNA) where: Base-Base interactions energy: -483.121 where: short stacking energy: -189.856 Base-Backbone interact. energy: -1.420 local terms energy: -216.957368 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.872 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -620.960223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.960223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.149563 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -171.464 Base-Backbone interact. energy: -1.025 local terms energy: -197.676748 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -879.763989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.763989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.682680 (E_RNA) where: Base-Base interactions energy: -599.918 where: short stacking energy: -261.810 Base-Backbone interact. energy: -0.802 local terms energy: -279.963204 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -74.168 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -873.734744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.734744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.224118 (E_RNA) where: Base-Base interactions energy: -600.653 where: short stacking energy: -241.186 Base-Backbone interact. energy: -0.415 local terms energy: -273.156384 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -70.468 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -841.799420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.799420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.673589 (E_RNA) where: Base-Base interactions energy: -573.544 where: short stacking energy: -235.506 Base-Backbone interact. energy: -0.205 local terms energy: -268.925351 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -70.937 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -827.170344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.170344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.657015 (E_RNA) where: Base-Base interactions energy: -572.720 where: short stacking energy: -241.453 Base-Backbone interact. energy: 2.143 local terms energy: -257.079892 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -796.242927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.242927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.435507 (E_RNA) where: Base-Base interactions energy: -551.248 where: short stacking energy: -217.740 Base-Backbone interact. energy: -0.638 local terms energy: -245.549512 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -63.676 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -792.877135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.960865 (E_RNA) where: Base-Base interactions energy: -562.465 where: short stacking energy: -227.307 Base-Backbone interact. energy: 0.085 local terms energy: -230.580146 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -755.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.068648 (E_RNA) where: Base-Base interactions energy: -535.241 where: short stacking energy: -217.612 Base-Backbone interact. energy: -0.589 local terms energy: -221.239029 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -696.144125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.763926 (E_RNA) where: Base-Base interactions energy: -493.514 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.579 local terms energy: -203.671497 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -46.171 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -662.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.032848 (E_RNA) where: Base-Base interactions energy: -470.262 where: short stacking energy: -181.818 Base-Backbone interact. energy: -1.338 local terms energy: -193.432600 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -613.761549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.761549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.881523 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.710 local terms energy: -201.560902 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -856.402060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.912776 (E_RNA) where: Base-Base interactions energy: -586.938 where: short stacking energy: -240.139 Base-Backbone interact. energy: -0.175 local terms energy: -269.800059 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -64.089 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -869.986562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.986562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.188713 (E_RNA) where: Base-Base interactions energy: -571.945 where: short stacking energy: -237.582 Base-Backbone interact. energy: -0.904 local terms energy: -298.339355 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -853.034010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.034010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.455963 (E_RNA) where: Base-Base interactions energy: -585.739 where: short stacking energy: -251.809 Base-Backbone interact. energy: 0.114 local terms energy: -267.831238 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -817.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.104533 (E_RNA) where: Base-Base interactions energy: -569.564 where: short stacking energy: -240.522 Base-Backbone interact. energy: -0.867 local terms energy: -248.673835 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -66.885 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -787.634093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.634093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.825229 (E_RNA) where: Base-Base interactions energy: -557.135 where: short stacking energy: -227.433 Base-Backbone interact. energy: -0.225 local terms energy: -230.465436 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -794.480534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.480534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.329304 (E_RNA) where: Base-Base interactions energy: -542.935 where: short stacking energy: -221.941 Base-Backbone interact. energy: -0.435 local terms energy: -251.959855 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -71.612 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -742.340814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.340814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.764928 (E_RNA) where: Base-Base interactions energy: -519.166 where: short stacking energy: -196.220 Base-Backbone interact. energy: -0.525 local terms energy: -224.073801 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -742.597335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.597335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.648156 (E_RNA) where: Base-Base interactions energy: -523.320 where: short stacking energy: -212.706 Base-Backbone interact. energy: -2.407 local terms energy: -219.921497 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 3.051 (S_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: 334 Temperature: 1.300000 Total energy: -691.929336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.929336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.842208 (E_RNA) where: Base-Base interactions energy: -472.044 where: short stacking energy: -187.558 Base-Backbone interact. energy: -0.727 local terms energy: -220.070527 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -58.815 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -597.229000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093541 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -155.551 Base-Backbone interact. energy: -1.111 local terms energy: -185.396816 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -876.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.319321 (E_RNA) where: Base-Base interactions energy: -619.787 where: short stacking energy: -254.733 Base-Backbone interact. energy: -0.226 local terms energy: -257.306568 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -75.295 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -869.793138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.793138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.575179 (E_RNA) where: Base-Base interactions energy: -612.333 where: short stacking energy: -242.505 Base-Backbone interact. energy: -1.318 local terms energy: -256.924173 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -71.014 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -856.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.628856 (E_RNA) where: Base-Base interactions energy: -585.344 where: short stacking energy: -235.145 Base-Backbone interact. energy: -0.906 local terms energy: -271.378753 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -76.136 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -817.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.978938 (E_RNA) where: Base-Base interactions energy: -574.082 where: short stacking energy: -226.437 Base-Backbone interact. energy: -0.439 local terms energy: -243.458187 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -70.469 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -787.592819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.592819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.834808 (E_RNA) where: Base-Base interactions energy: -548.670 where: short stacking energy: -226.488 Base-Backbone interact. energy: -0.351 local terms energy: -238.813346 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -67.759 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: 335 Temperature: 1.150000 Total energy: -774.035919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.035919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.898512 (E_RNA) where: Base-Base interactions energy: -543.166 where: short stacking energy: -219.362 Base-Backbone interact. energy: -0.691 local terms energy: -231.042035 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -62.822 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -768.264507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.264507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137461 (E_RNA) where: Base-Base interactions energy: -523.399 where: short stacking energy: -201.242 Base-Backbone interact. energy: 1.542 local terms energy: -247.279803 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -62.240 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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -736.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.446667 (E_RNA) where: Base-Base interactions energy: -503.594 where: short stacking energy: -198.903 Base-Backbone interact. energy: -0.780 local terms energy: -234.072616 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -63.421 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -699.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.873158 (E_RNA) where: Base-Base interactions energy: -499.963 where: short stacking energy: -192.655 Base-Backbone interact. energy: -0.357 local terms energy: -199.553263 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -55.545 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: 335 Temperature: 1.350000 Total energy: -615.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.346905 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -172.294 Base-Backbone interact. energy: -1.018 local terms energy: -200.811260 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -894.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.405252 (E_RNA) where: Base-Base interactions energy: -614.300 where: short stacking energy: -256.511 Base-Backbone interact. energy: -1.414 local terms energy: -280.690954 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -874.440599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.440599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.370189 (E_RNA) where: Base-Base interactions energy: -597.893 where: short stacking energy: -259.042 Base-Backbone interact. energy: 0.532 local terms energy: -278.009163 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -75.072 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -868.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.281001 (E_RNA) where: Base-Base interactions energy: -594.444 where: short stacking energy: -242.321 Base-Backbone interact. energy: -2.026 local terms energy: -272.811737 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -73.050 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -807.777229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.777229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.735837 (E_RNA) where: Base-Base interactions energy: -562.527 where: short stacking energy: -236.262 Base-Backbone interact. energy: 1.458 local terms energy: -247.666408 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -67.519 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -800.869516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.869516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.845333 (E_RNA) where: Base-Base interactions energy: -556.437 where: short stacking energy: -220.730 Base-Backbone interact. energy: -0.245 local terms energy: -245.281262 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -774.032391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.032391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.560057 (E_RNA) where: Base-Base interactions energy: -534.618 where: short stacking energy: -215.307 Base-Backbone interact. energy: -0.525 local terms energy: -239.416582 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -721.849233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.849233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.772857 (E_RNA) where: Base-Base interactions energy: -484.385 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.940 local terms energy: -237.447677 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -55.842 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -747.453407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.453407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.445912 (E_RNA) where: Base-Base interactions energy: -534.113 where: short stacking energy: -220.386 Base-Backbone interact. energy: -0.118 local terms energy: -218.056390 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -714.575744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.575744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.505667 (E_RNA) where: Base-Base interactions energy: -501.162 where: short stacking energy: -195.637 Base-Backbone interact. energy: -0.069 local terms energy: -214.274847 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -610.920101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.485690 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -160.190 Base-Backbone interact. energy: 0.370 local terms energy: -190.746595 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -894.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.629831 (E_RNA) where: Base-Base interactions energy: -608.137 where: short stacking energy: -259.873 Base-Backbone interact. energy: 0.050 local terms energy: -288.543176 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -78.634 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -878.645429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.645429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.008050 (E_RNA) where: Base-Base interactions energy: -608.689 where: short stacking energy: -259.044 Base-Backbone interact. energy: -1.327 local terms energy: -268.992746 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -78.968 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -864.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.314254 (E_RNA) where: Base-Base interactions energy: -596.393 where: short stacking energy: -252.512 Base-Backbone interact. energy: 0.260 local terms energy: -269.180628 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -76.692 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -802.701184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.701184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.688147 (E_RNA) where: Base-Base interactions energy: -564.441 where: short stacking energy: -217.980 Base-Backbone interact. energy: 1.042 local terms energy: -240.289565 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -71.250 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -796.797383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.797383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.558627 (E_RNA) where: Base-Base interactions energy: -558.308 where: short stacking energy: -217.962 Base-Backbone interact. energy: 0.598 local terms energy: -239.848537 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -68.858 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -791.149955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.149955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.701660 (E_RNA) where: Base-Base interactions energy: -553.476 where: short stacking energy: -207.699 Base-Backbone interact. energy: -0.188 local terms energy: -238.037549 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -54.844 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -740.634070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.634070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.892415 (E_RNA) where: Base-Base interactions energy: -496.960 where: short stacking energy: -206.118 Base-Backbone interact. energy: -0.434 local terms energy: -244.498468 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -61.270 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -720.598682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.598682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.395974 (E_RNA) where: Base-Base interactions energy: -508.735 where: short stacking energy: -209.544 Base-Backbone interact. energy: 0.040 local terms energy: -214.700985 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -57.714 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -711.175458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.175458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.500273 (E_RNA) where: Base-Base interactions energy: -491.696 where: short stacking energy: -178.810 Base-Backbone interact. energy: -0.916 local terms energy: -219.888348 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -54.958 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -634.725804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.485422 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -183.401 Base-Backbone interact. energy: -0.182 local terms energy: -196.114700 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 4.760 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -886.560322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.560322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.129803 (E_RNA) where: Base-Base interactions energy: -602.920 where: short stacking energy: -261.281 Base-Backbone interact. energy: -0.201 local terms energy: -285.008287 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -78.116 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -881.762075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.762075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.975617 (E_RNA) where: Base-Base interactions energy: -616.114 where: short stacking energy: -250.424 Base-Backbone interact. energy: -0.072 local terms energy: -265.790240 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -846.519939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.519939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.897119 (E_RNA) where: Base-Base interactions energy: -575.938 where: short stacking energy: -241.960 Base-Backbone interact. energy: -1.160 local terms energy: -269.798968 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -827.697308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.697308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.921630 (E_RNA) where: Base-Base interactions energy: -572.769 where: short stacking energy: -235.081 Base-Backbone interact. energy: -2.366 local terms energy: -253.785900 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -827.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.746957 (E_RNA) where: Base-Base interactions energy: -551.620 where: short stacking energy: -247.780 Base-Backbone interact. energy: -0.098 local terms energy: -276.029151 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -777.105305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.105305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.264931 (E_RNA) where: Base-Base interactions energy: -542.148 where: short stacking energy: -219.144 Base-Backbone interact. energy: 0.020 local terms energy: -236.137756 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -64.562 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -741.785154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.786717 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -195.165 Base-Backbone interact. energy: -0.461 local terms energy: -245.314866 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -55.847 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -733.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.405686 (E_RNA) where: Base-Base interactions energy: -516.024 where: short stacking energy: -220.457 Base-Backbone interact. energy: -0.163 local terms energy: -219.218330 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -59.129 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -732.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700795 (E_RNA) where: Base-Base interactions energy: -507.149 where: short stacking energy: -224.028 Base-Backbone interact. energy: -1.419 local terms energy: -226.382508 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -628.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.489107 (E_RNA) where: Base-Base interactions energy: -457.764 where: short stacking energy: -179.006 Base-Backbone interact. energy: 3.492 local terms energy: -180.324786 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -884.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.778469 (E_RNA) where: Base-Base interactions energy: -605.222 where: short stacking energy: -257.755 Base-Backbone interact. energy: -0.591 local terms energy: -279.966043 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -74.826 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -881.246486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.246486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.456032 (E_RNA) where: Base-Base interactions energy: -613.997 where: short stacking energy: -255.396 Base-Backbone interact. energy: -0.225 local terms energy: -267.233639 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -83.238 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -863.302431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.302431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.150544 (E_RNA) where: Base-Base interactions energy: -590.774 where: short stacking energy: -244.109 Base-Backbone interact. energy: -0.077 local terms energy: -273.299882 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -71.025 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -807.397208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.397208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.920816 (E_RNA) where: Base-Base interactions energy: -564.782 where: short stacking energy: -234.451 Base-Backbone interact. energy: -0.480 local terms energy: -242.658964 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -64.324 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -796.064835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.064835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.454395 (E_RNA) where: Base-Base interactions energy: -542.029 where: short stacking energy: -230.256 Base-Backbone interact. energy: -0.535 local terms energy: -254.890106 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -67.289 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -773.711998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.711998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.261094 (E_RNA) where: Base-Base interactions energy: -528.627 where: short stacking energy: -216.696 Base-Backbone interact. energy: -0.466 local terms energy: -245.168322 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -780.883016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.883016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.261989 (E_RNA) where: Base-Base interactions energy: -553.886 where: short stacking energy: -210.245 Base-Backbone interact. energy: -0.885 local terms energy: -227.490466 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -56.445 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: 339 Temperature: 1.250000 Total energy: -738.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.062353 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -200.502 Base-Backbone interact. energy: -0.154 local terms energy: -228.481768 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -729.772540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.772540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.333749 (E_RNA) where: Base-Base interactions energy: -502.098 where: short stacking energy: -191.924 Base-Backbone interact. energy: -0.707 local terms energy: -227.528697 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -638.812634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.812634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.431679 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.308 local terms energy: -201.199446 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 5.619 (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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -894.773380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.773380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.335111 (E_RNA) where: Base-Base interactions energy: -626.917 where: short stacking energy: -262.936 Base-Backbone interact. energy: -1.608 local terms energy: -266.809829 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -82.135 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -876.930031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.930031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.387945 (E_RNA) where: Base-Base interactions energy: -607.858 where: short stacking energy: -236.460 Base-Backbone interact. energy: -0.293 local terms energy: -269.236467 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -809.696338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.696338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.746000 (E_RNA) where: Base-Base interactions energy: -550.073 where: short stacking energy: -214.694 Base-Backbone interact. energy: -0.781 local terms energy: -260.891842 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -69.187 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -805.994861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.994861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.436293 (E_RNA) where: Base-Base interactions energy: -564.343 where: short stacking energy: -239.143 Base-Backbone interact. energy: 2.272 local terms energy: -244.364824 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -64.909 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -787.814914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.508026 (E_RNA) where: Base-Base interactions energy: -544.262 where: short stacking energy: -210.192 Base-Backbone interact. energy: -0.252 local terms energy: -243.993984 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -60.245 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -791.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.977843 (E_RNA) where: Base-Base interactions energy: -560.580 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.826 local terms energy: -231.571343 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -64.652 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -749.009508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.294471 (E_RNA) where: Base-Base interactions energy: -524.131 where: short stacking energy: -203.524 Base-Backbone interact. energy: 1.485 local terms energy: -227.649010 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -52.967 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -706.893086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.893086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.554368 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -209.865 Base-Backbone interact. energy: -0.110 local terms energy: -211.536540 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -60.507 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -714.754228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.754228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.626858 (E_RNA) where: Base-Base interactions energy: -492.648 where: short stacking energy: -191.624 Base-Backbone interact. energy: -1.453 local terms energy: -222.526401 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -634.490084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.490084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.105491 (E_RNA) where: Base-Base interactions energy: -444.428 where: short stacking energy: -175.971 Base-Backbone interact. energy: -1.898 local terms energy: -198.811585 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -896.168590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.168590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.673117 (E_RNA) where: Base-Base interactions energy: -620.304 where: short stacking energy: -253.507 Base-Backbone interact. energy: -1.208 local terms energy: -276.161424 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -77.994 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -857.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.295708 (E_RNA) where: Base-Base interactions energy: -591.988 where: short stacking energy: -254.122 Base-Backbone interact. energy: -0.321 local terms energy: -265.987217 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -75.497 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: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -831.345215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.345215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.895237 (E_RNA) where: Base-Base interactions energy: -568.553 where: short stacking energy: -235.508 Base-Backbone interact. energy: -0.001 local terms energy: -263.342195 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -70.434 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -806.404343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.404343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.513562 (E_RNA) where: Base-Base interactions energy: -543.460 where: short stacking energy: -226.702 Base-Backbone interact. energy: -0.603 local terms energy: -264.450702 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -794.140728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.140728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336365 (E_RNA) where: Base-Base interactions energy: -551.737 where: short stacking energy: -231.306 Base-Backbone interact. energy: -0.092 local terms energy: -243.507229 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -773.207326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.207326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.193898 (E_RNA) where: Base-Base interactions energy: -535.367 where: short stacking energy: -217.744 Base-Backbone interact. energy: -0.124 local terms energy: -238.703052 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -61.077 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -748.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.255011 (E_RNA) where: Base-Base interactions energy: -531.114 where: short stacking energy: -211.769 Base-Backbone interact. energy: -1.585 local terms energy: -217.555861 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -53.822 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -724.123163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.123163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.574210 (E_RNA) where: Base-Base interactions energy: -488.668 where: short stacking energy: -193.950 Base-Backbone interact. energy: -0.361 local terms energy: -235.545535 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -679.312814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.312814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.807880 (E_RNA) where: Base-Base interactions energy: -476.630 where: short stacking energy: -186.400 Base-Backbone interact. energy: 0.059 local terms energy: -203.236759 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -652.118087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.438372 (E_RNA) where: Base-Base interactions energy: -447.330 where: short stacking energy: -170.876 Base-Backbone interact. energy: 6.520 local terms energy: -216.628792 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -870.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.311543 (E_RNA) where: Base-Base interactions energy: -599.640 where: short stacking energy: -249.981 Base-Backbone interact. energy: 0.444 local terms energy: -272.115744 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -74.354 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -876.770372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.770372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.561934 (E_RNA) where: Base-Base interactions energy: -606.946 where: short stacking energy: -254.561 Base-Backbone interact. energy: 0.376 local terms energy: -271.991968 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -851.615345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.487654 (E_RNA) where: Base-Base interactions energy: -567.040 where: short stacking energy: -250.635 Base-Backbone interact. energy: -0.761 local terms energy: -284.687361 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -73.986 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -803.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.911852 (E_RNA) where: Base-Base interactions energy: -561.101 where: short stacking energy: -233.818 Base-Backbone interact. energy: -0.169 local terms energy: -242.641418 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -805.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.129264 (E_RNA) where: Base-Base interactions energy: -559.580 where: short stacking energy: -239.762 Base-Backbone interact. energy: -0.397 local terms energy: -247.151849 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -65.821 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -783.162889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.162889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.773089 (E_RNA) where: Base-Base interactions energy: -534.342 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.695 local terms energy: -248.735861 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -66.036 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -746.453581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.453581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.945167 (E_RNA) where: Base-Base interactions energy: -520.636 where: short stacking energy: -214.074 Base-Backbone interact. energy: -0.804 local terms energy: -226.505700 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -63.817 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -730.177115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.177115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.271419 (E_RNA) where: Base-Base interactions energy: -505.767 where: short stacking energy: -207.337 Base-Backbone interact. energy: 1.645 local terms energy: -228.149344 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -58.556 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -706.870305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.870305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.327070 (E_RNA) where: Base-Base interactions energy: -514.449 where: short stacking energy: -207.481 Base-Backbone interact. energy: 0.047 local terms energy: -194.925249 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -644.176184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.176184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.715571 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -175.165 Base-Backbone interact. energy: 1.367 local terms energy: -203.972673 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 2.539 (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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -871.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.508247 (E_RNA) where: Base-Base interactions energy: -600.643 where: short stacking energy: -258.873 Base-Backbone interact. energy: -0.007 local terms energy: -270.857749 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -881.759129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.759129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.995369 (E_RNA) where: Base-Base interactions energy: -590.859 where: short stacking energy: -251.652 Base-Backbone interact. energy: -1.060 local terms energy: -290.075712 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -865.319875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.319875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.966192 (E_RNA) where: Base-Base interactions energy: -591.285 where: short stacking energy: -258.011 Base-Backbone interact. energy: 0.150 local terms energy: -275.830761 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -78.584 Dist. restrs. and SS energy: 1.646 (S_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: 343 Temperature: 1.050000 Total energy: -825.001537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.001537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.886576 (E_RNA) where: Base-Base interactions energy: -580.762 where: short stacking energy: -244.792 Base-Backbone interact. energy: 1.476 local terms energy: -246.600230 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -65.419 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -815.200252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.200252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.126256 (E_RNA) where: Base-Base interactions energy: -566.776 where: short stacking energy: -230.325 Base-Backbone interact. energy: -0.762 local terms energy: -248.588074 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -64.855 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -750.059507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.059507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.371764 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -206.246 Base-Backbone interact. energy: -0.104 local terms energy: -252.349318 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -69.868 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -764.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.910572 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -215.082 Base-Backbone interact. energy: -0.438 local terms energy: -214.629182 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -721.399803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.399803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.046147 (E_RNA) where: Base-Base interactions energy: -491.670 where: short stacking energy: -181.409 Base-Backbone interact. energy: -1.430 local terms energy: -228.946089 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -47.456 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -706.177270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.177270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.675642 (E_RNA) where: Base-Base interactions energy: -488.914 where: short stacking energy: -190.611 Base-Backbone interact. energy: 0.265 local terms energy: -219.026263 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -639.635039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.635039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.659583 (E_RNA) where: Base-Base interactions energy: -454.115 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.894 local terms energy: -187.649678 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -876.624183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.624183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.075411 (E_RNA) where: Base-Base interactions energy: -600.064 where: short stacking energy: -258.185 Base-Backbone interact. energy: -0.420 local terms energy: -276.591377 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -75.107 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -876.508800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.508800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.619335 (E_RNA) where: Base-Base interactions energy: -602.600 where: short stacking energy: -258.763 Base-Backbone interact. energy: -0.967 local terms energy: -274.052494 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -80.601 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -844.234870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.234870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.686035 (E_RNA) where: Base-Base interactions energy: -576.214 where: short stacking energy: -242.939 Base-Backbone interact. energy: 0.622 local terms energy: -269.093977 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -827.940236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.940236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.720753 (E_RNA) where: Base-Base interactions energy: -567.336 where: short stacking energy: -235.423 Base-Backbone interact. energy: -2.080 local terms energy: -259.304953 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -70.657 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -830.526854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.526854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.609760 (E_RNA) where: Base-Base interactions energy: -572.114 where: short stacking energy: -239.714 Base-Backbone interact. energy: -0.012 local terms energy: -260.483548 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -794.501869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.501869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.908903 (E_RNA) where: Base-Base interactions energy: -547.972 where: short stacking energy: -223.560 Base-Backbone interact. energy: -0.372 local terms energy: -246.564274 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -753.965949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.965949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977964 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -199.543 Base-Backbone interact. energy: 0.136 local terms energy: -232.156251 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -740.993206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.993206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.094697 (E_RNA) where: Base-Base interactions energy: -516.226 where: short stacking energy: -203.373 Base-Backbone interact. energy: -0.641 local terms energy: -225.227594 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -691.733622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.464330 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -205.877 Base-Backbone interact. energy: -0.709 local terms energy: -209.274328 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -52.332 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -644.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.513630 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.306 local terms energy: -209.461255 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -882.923201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.923201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.513744 (E_RNA) where: Base-Base interactions energy: -611.027 where: short stacking energy: -257.026 Base-Backbone interact. energy: -0.216 local terms energy: -272.270591 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -78.564 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -878.773944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.773944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.157824 (E_RNA) where: Base-Base interactions energy: -599.751 where: short stacking energy: -255.742 Base-Backbone interact. energy: -0.303 local terms energy: -279.104330 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -854.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.455858 (E_RNA) where: Base-Base interactions energy: -602.709 where: short stacking energy: -241.640 Base-Backbone interact. energy: 0.137 local terms energy: -252.884362 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -74.635 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -805.844301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.844301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.183247 (E_RNA) where: Base-Base interactions energy: -553.795 where: short stacking energy: -226.319 Base-Backbone interact. energy: -0.053 local terms energy: -253.335875 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -62.468 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -812.020820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.020820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.568298 (E_RNA) where: Base-Base interactions energy: -561.169 where: short stacking energy: -245.502 Base-Backbone interact. energy: -0.366 local terms energy: -252.033016 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -70.026 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -788.824489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.824489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.532014 (E_RNA) where: Base-Base interactions energy: -548.955 where: short stacking energy: -221.669 Base-Backbone interact. energy: -0.569 local terms energy: -240.008199 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -66.372 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -768.619293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.619293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.436528 (E_RNA) where: Base-Base interactions energy: -537.902 where: short stacking energy: -231.183 Base-Backbone interact. energy: 0.056 local terms energy: -231.590971 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -736.687136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.687136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.328169 (E_RNA) where: Base-Base interactions energy: -510.681 where: short stacking energy: -197.510 Base-Backbone interact. energy: 0.203 local terms energy: -226.850941 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -713.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.875656 (E_RNA) where: Base-Base interactions energy: -504.789 where: short stacking energy: -212.703 Base-Backbone interact. energy: -1.445 local terms energy: -207.641370 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -663.527868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.611535 (E_RNA) where: Base-Base interactions energy: -458.112 where: short stacking energy: -174.265 Base-Backbone interact. energy: 2.595 local terms energy: -215.094518 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -49.798 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -892.477003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.477003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.074721 (E_RNA) where: Base-Base interactions energy: -605.496 where: short stacking energy: -254.530 Base-Backbone interact. energy: -0.684 local terms energy: -286.894745 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -80.263 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -855.062389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.062389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.824370 (E_RNA) where: Base-Base interactions energy: -566.484 where: short stacking energy: -234.864 Base-Backbone interact. energy: -0.539 local terms energy: -288.801246 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -75.401 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -849.877776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.877776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.742999 (E_RNA) where: Base-Base interactions energy: -582.622 where: short stacking energy: -243.175 Base-Backbone interact. energy: -0.858 local terms energy: -268.263274 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 1.865 (S_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: -830.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.214145 (E_RNA) where: Base-Base interactions energy: -574.339 where: short stacking energy: -241.119 Base-Backbone interact. energy: -0.366 local terms energy: -256.509075 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -67.503 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -821.347918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.347918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.323369 (E_RNA) where: Base-Base interactions energy: -572.034 where: short stacking energy: -244.778 Base-Backbone interact. energy: 2.326 local terms energy: -252.615439 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -75.377 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -764.813408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.813408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.106678 (E_RNA) where: Base-Base interactions energy: -534.148 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.204 local terms energy: -230.754968 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -761.226524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.226524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.061136 (E_RNA) where: Base-Base interactions energy: -524.228 where: short stacking energy: -215.769 Base-Backbone interact. energy: -0.240 local terms energy: -237.593120 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -63.012 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -708.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.257440 (E_RNA) where: Base-Base interactions energy: -484.560 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.454 local terms energy: -224.243300 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -52.416 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -683.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.999193 (E_RNA) where: Base-Base interactions energy: -485.685 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.485 local terms energy: -199.829615 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -651.697693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.697693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381254 (E_RNA) where: Base-Base interactions energy: -459.154 where: short stacking energy: -191.705 Base-Backbone interact. energy: -0.597 local terms energy: -196.629730 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -885.726767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.726767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.247301 (E_RNA) where: Base-Base interactions energy: -592.573 where: short stacking energy: -258.128 Base-Backbone interact. energy: 0.346 local terms energy: -294.020023 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -81.316 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -879.531702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.531702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.269299 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -272.323 Base-Backbone interact. energy: -0.703 local terms energy: -264.753603 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -76.616 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -838.960252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.960252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.271773 (E_RNA) where: Base-Base interactions energy: -575.003 where: short stacking energy: -239.914 Base-Backbone interact. energy: -0.999 local terms energy: -263.269736 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -838.220974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.220974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.215814 (E_RNA) where: Base-Base interactions energy: -576.276 where: short stacking energy: -233.165 Base-Backbone interact. energy: 0.535 local terms energy: -263.475071 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -73.917 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -813.251164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.251164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.307900 (E_RNA) where: Base-Base interactions energy: -560.174 where: short stacking energy: -231.343 Base-Backbone interact. energy: -0.863 local terms energy: -253.271339 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -780.609751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.609751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.572807 (E_RNA) where: Base-Base interactions energy: -534.672 where: short stacking energy: -223.681 Base-Backbone interact. energy: -0.813 local terms energy: -246.087284 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -67.284 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -744.709840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.737492 (E_RNA) where: Base-Base interactions energy: -507.986 where: short stacking energy: -214.180 Base-Backbone interact. energy: -0.407 local terms energy: -239.344486 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 3.028 (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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -736.308492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.308492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.350992 (E_RNA) where: Base-Base interactions energy: -517.057 where: short stacking energy: -211.101 Base-Backbone interact. energy: 2.008 local terms energy: -222.302620 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -63.001 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -663.953072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.953072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.479220 (E_RNA) where: Base-Base interactions energy: -462.396 where: short stacking energy: -185.234 Base-Backbone interact. energy: 1.323 local terms energy: -207.406419 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -690.060273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.060273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.752791 (E_RNA) where: Base-Base interactions energy: -480.672 where: short stacking energy: -195.473 Base-Backbone interact. energy: -1.325 local terms energy: -208.755769 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -890.043032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.043032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.627554 (E_RNA) where: Base-Base interactions energy: -625.366 where: short stacking energy: -254.433 Base-Backbone interact. energy: -0.841 local terms energy: -264.420463 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -77.034 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -882.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.354198 (E_RNA) where: Base-Base interactions energy: -603.198 where: short stacking energy: -264.580 Base-Backbone interact. energy: -0.033 local terms energy: -280.123482 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -77.280 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -866.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.478983 (E_RNA) where: Base-Base interactions energy: -590.645 where: short stacking energy: -255.902 Base-Backbone interact. energy: 0.080 local terms energy: -277.914641 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -80.377 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -835.916977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.916977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.475860 (E_RNA) where: Base-Base interactions energy: -580.911 where: short stacking energy: -236.460 Base-Backbone interact. energy: -0.368 local terms energy: -255.197538 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -67.876 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -802.123873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.123873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.064585 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -224.652 Base-Backbone interact. energy: -0.554 local terms energy: -228.182550 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -58.331 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -779.397531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.397531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.926444 (E_RNA) where: Base-Base interactions energy: -556.279 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.406 local terms energy: -223.240813 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -64.348 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -737.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.964985 (E_RNA) where: Base-Base interactions energy: -509.292 where: short stacking energy: -216.680 Base-Backbone interact. energy: -0.452 local terms energy: -229.221076 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -62.543 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -734.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.066321 (E_RNA) where: Base-Base interactions energy: -512.917 where: short stacking energy: -193.534 Base-Backbone interact. energy: -0.597 local terms energy: -222.552444 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -707.423267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.423267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.379281 (E_RNA) where: Base-Base interactions energy: -502.173 where: short stacking energy: -197.020 Base-Backbone interact. energy: -0.305 local terms energy: -206.901317 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -53.927 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -649.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.095712 (E_RNA) where: Base-Base interactions energy: -462.559 where: short stacking energy: -183.324 Base-Backbone interact. energy: -1.382 local terms energy: -189.154698 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 3.594 (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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -894.796963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.796963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.005845 (E_RNA) where: Base-Base interactions energy: -608.352 where: short stacking energy: -246.059 Base-Backbone interact. energy: 0.520 local terms energy: -287.174093 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -875.356267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.307852 (E_RNA) where: Base-Base interactions energy: -600.215 where: short stacking energy: -265.628 Base-Backbone interact. energy: 2.195 local terms energy: -278.287363 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -75.528 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -821.015213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.015213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.971628 (E_RNA) where: Base-Base interactions energy: -578.030 where: short stacking energy: -242.621 Base-Backbone interact. energy: -0.179 local terms energy: -243.762935 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -71.881 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -834.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.561515 (E_RNA) where: Base-Base interactions energy: -577.640 where: short stacking energy: -251.911 Base-Backbone interact. energy: -0.293 local terms energy: -257.628879 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -77.998 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -783.207409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.207409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.669748 (E_RNA) where: Base-Base interactions energy: -549.118 where: short stacking energy: -225.186 Base-Backbone interact. energy: 0.037 local terms energy: -234.588361 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -763.367090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.367090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.692059 (E_RNA) where: Base-Base interactions energy: -516.341 where: short stacking energy: -207.709 Base-Backbone interact. energy: -0.580 local terms energy: -247.770575 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -57.659 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: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -762.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.494632 (E_RNA) where: Base-Base interactions energy: -518.966 where: short stacking energy: -220.478 Base-Backbone interact. energy: -0.465 local terms energy: -245.063964 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -710.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.091930 (E_RNA) where: Base-Base interactions energy: -501.198 where: short stacking energy: -201.567 Base-Backbone interact. energy: -0.774 local terms energy: -209.119935 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -718.772734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.772734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.457868 (E_RNA) where: Base-Base interactions energy: -519.502 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.548 local terms energy: -200.407784 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -638.281633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.281633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.893046 (E_RNA) where: Base-Base interactions energy: -451.184 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.227 local terms energy: -189.481814 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -882.224187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.157357 (E_RNA) where: Base-Base interactions energy: -606.899 where: short stacking energy: -260.949 Base-Backbone interact. energy: -0.271 local terms energy: -275.987842 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -878.131038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.131038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.950428 (E_RNA) where: Base-Base interactions energy: -600.048 where: short stacking energy: -242.738 Base-Backbone interact. energy: 1.617 local terms energy: -280.715409 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -838.935088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.935088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.917216 (E_RNA) where: Base-Base interactions energy: -578.780 where: short stacking energy: -245.635 Base-Backbone interact. energy: -0.739 local terms energy: -260.398436 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -70.305 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -803.281161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.281161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.194739 (E_RNA) where: Base-Base interactions energy: -547.988 where: short stacking energy: -237.211 Base-Backbone interact. energy: -0.370 local terms energy: -255.837599 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -58.383 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -766.474656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.474656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.505707 (E_RNA) where: Base-Base interactions energy: -529.932 where: short stacking energy: -202.556 Base-Backbone interact. energy: -0.645 local terms energy: -236.929234 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -769.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.248185 (E_RNA) where: Base-Base interactions energy: -533.979 where: short stacking energy: -218.216 Base-Backbone interact. energy: 0.237 local terms energy: -236.506743 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -65.680 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -742.167364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.277949 (E_RNA) where: Base-Base interactions energy: -518.567 where: short stacking energy: -196.676 Base-Backbone interact. energy: -1.197 local terms energy: -223.514239 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -54.689 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -713.617903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.617903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.230740 (E_RNA) where: Base-Base interactions energy: -494.776 where: short stacking energy: -196.051 Base-Backbone interact. energy: -0.603 local terms energy: -219.851724 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -61.599 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: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -669.990218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.990218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.655258 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -173.262 Base-Backbone interact. energy: -1.369 local terms energy: -216.342727 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -701.844686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.844686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.476601 (E_RNA) where: Base-Base interactions energy: -502.674 where: short stacking energy: -203.254 Base-Backbone interact. energy: -0.701 local terms energy: -199.102128 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -897.730611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.730611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.065751 (E_RNA) where: Base-Base interactions energy: -598.039 where: short stacking energy: -266.564 Base-Backbone interact. energy: -0.696 local terms energy: -300.331190 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -87.801 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -860.833925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.833925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.646351 (E_RNA) where: Base-Base interactions energy: -587.820 where: short stacking energy: -248.513 Base-Backbone interact. energy: -1.052 local terms energy: -273.774769 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: 1.812 (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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -830.947618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.947618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.893603 (E_RNA) where: Base-Base interactions energy: -584.982 where: short stacking energy: -240.758 Base-Backbone interact. energy: 0.549 local terms energy: -247.460288 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -67.633 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -838.963412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.963412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.488728 (E_RNA) where: Base-Base interactions energy: -575.777 where: short stacking energy: -224.554 Base-Backbone interact. energy: -1.243 local terms energy: -262.468848 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -68.594 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -774.776844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.776844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.006478 (E_RNA) where: Base-Base interactions energy: -548.783 where: short stacking energy: -216.331 Base-Backbone interact. energy: -0.597 local terms energy: -226.626149 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -55.872 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -776.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.571889 (E_RNA) where: Base-Base interactions energy: -546.199 where: short stacking energy: -215.050 Base-Backbone interact. energy: 1.420 local terms energy: -232.792004 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -54.546 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -775.268447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.268447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991172 (E_RNA) where: Base-Base interactions energy: -537.058 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.057 local terms energy: -238.875247 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -749.470715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.470715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.559162 (E_RNA) where: Base-Base interactions energy: -518.737 where: short stacking energy: -218.316 Base-Backbone interact. energy: -2.087 local terms energy: -231.735221 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -68.750 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -680.675144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.675144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.862636 (E_RNA) where: Base-Base interactions energy: -462.880 where: short stacking energy: -192.330 Base-Backbone interact. energy: -1.349 local terms energy: -218.633738 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.484 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -716.775414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.775414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.180153 (E_RNA) where: Base-Base interactions energy: -509.342 where: short stacking energy: -203.095 Base-Backbone interact. energy: 4.530 local terms energy: -213.368464 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -61.597 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -905.908936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.908936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.578888 (E_RNA) where: Base-Base interactions energy: -619.815 where: short stacking energy: -277.715 Base-Backbone interact. energy: -0.212 local terms energy: -288.809866 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -85.749 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -859.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.778061 (E_RNA) where: Base-Base interactions energy: -586.541 where: short stacking energy: -246.926 Base-Backbone interact. energy: -0.193 local terms energy: -274.044138 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -838.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.587792 (E_RNA) where: Base-Base interactions energy: -581.191 where: short stacking energy: -246.668 Base-Backbone interact. energy: -0.818 local terms energy: -257.578725 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -71.051 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -806.715153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.715153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.198427 (E_RNA) where: Base-Base interactions energy: -562.120 where: short stacking energy: -234.698 Base-Backbone interact. energy: -0.583 local terms energy: -244.495432 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -791.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.975294 (E_RNA) where: Base-Base interactions energy: -560.922 where: short stacking energy: -221.483 Base-Backbone interact. energy: 5.515 local terms energy: -236.568546 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -763.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.227072 (E_RNA) where: Base-Base interactions energy: -532.111 where: short stacking energy: -212.158 Base-Backbone interact. energy: 0.374 local terms energy: -232.490425 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -56.644 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -773.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.962145 (E_RNA) where: Base-Base interactions energy: -528.795 where: short stacking energy: -228.027 Base-Backbone interact. energy: 0.077 local terms energy: -246.244447 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 1.078 (S_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: 352 Temperature: 1.250000 Total energy: -735.458834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.458834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.379678 (E_RNA) where: Base-Base interactions energy: -504.988 where: short stacking energy: -215.678 Base-Backbone interact. energy: -0.374 local terms energy: -232.017705 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -64.432 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -717.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.477452 (E_RNA) where: Base-Base interactions energy: -514.892 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.413 local terms energy: -203.171667 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -645.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.828132 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -172.335 Base-Backbone interact. energy: 4.853 local terms energy: -187.382864 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -902.488135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.488135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.904770 (E_RNA) where: Base-Base interactions energy: -614.526 where: short stacking energy: -239.578 Base-Backbone interact. energy: -1.262 local terms energy: -288.116501 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -75.259 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -870.826049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.826049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.600257 (E_RNA) where: Base-Base interactions energy: -586.138 where: short stacking energy: -248.151 Base-Backbone interact. energy: -0.710 local terms energy: -284.752373 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -80.853 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -857.521742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.353418 (E_RNA) where: Base-Base interactions energy: -594.662 where: short stacking energy: -253.133 Base-Backbone interact. energy: -0.913 local terms energy: -262.778723 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -72.164 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -821.039157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.039157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.265399 (E_RNA) where: Base-Base interactions energy: -576.178 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.215 local terms energy: -246.871848 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 2.226 (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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -786.158437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.158437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.879616 (E_RNA) where: Base-Base interactions energy: -550.657 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.705 local terms energy: -235.517716 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -56.475 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -790.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.086709 (E_RNA) where: Base-Base interactions energy: -543.690 where: short stacking energy: -225.436 Base-Backbone interact. energy: 0.913 local terms energy: -249.309708 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -740.893191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.893191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.452958 (E_RNA) where: Base-Base interactions energy: -512.118 where: short stacking energy: -186.014 Base-Backbone interact. energy: -1.246 local terms energy: -228.088460 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -58.554 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -734.132122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.222976 (E_RNA) where: Base-Base interactions energy: -520.057 where: short stacking energy: -196.913 Base-Backbone interact. energy: 0.140 local terms energy: -215.305900 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -56.550 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -722.972223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.972223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.312451 (E_RNA) where: Base-Base interactions energy: -509.638 where: short stacking energy: -205.869 Base-Backbone interact. energy: -0.074 local terms energy: -214.600025 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -64.458 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -707.581336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.581336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.268555 (E_RNA) where: Base-Base interactions energy: -496.174 where: short stacking energy: -196.776 Base-Backbone interact. energy: -2.449 local terms energy: -210.646204 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -909.161862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.161862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.383349 (E_RNA) where: Base-Base interactions energy: -633.057 where: short stacking energy: -246.554 Base-Backbone interact. energy: -1.650 local terms energy: -274.676188 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.672 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -871.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.497176 (E_RNA) where: Base-Base interactions energy: -583.801 where: short stacking energy: -246.453 Base-Backbone interact. energy: -1.092 local terms energy: -287.604009 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -81.985 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -854.030399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.030399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.631734 (E_RNA) where: Base-Base interactions energy: -585.584 where: short stacking energy: -244.927 Base-Backbone interact. energy: -0.663 local terms energy: -268.385297 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -825.313862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.313862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.942092 (E_RNA) where: Base-Base interactions energy: -558.431 where: short stacking energy: -232.887 Base-Backbone interact. energy: -0.202 local terms energy: -267.309185 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -71.300 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: 354 Temperature: 1.100000 Total energy: -802.727190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.727190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.461996 (E_RNA) where: Base-Base interactions energy: -542.699 where: short stacking energy: -219.714 Base-Backbone interact. energy: -0.127 local terms energy: -260.635217 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -66.049 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -769.097176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.097176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.170582 (E_RNA) where: Base-Base interactions energy: -526.315 where: short stacking energy: -215.917 Base-Backbone interact. energy: -0.716 local terms energy: -243.139393 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -53.967 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: 354 Temperature: 1.200000 Total energy: -751.048587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.048587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.227589 (E_RNA) where: Base-Base interactions energy: -508.641 where: short stacking energy: -210.821 Base-Backbone interact. energy: 0.284 local terms energy: -243.870691 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -730.209653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.209653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.012023 (E_RNA) where: Base-Base interactions energy: -504.196 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.326 local terms energy: -226.490133 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -42.532 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -680.274715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.274715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.811356 (E_RNA) where: Base-Base interactions energy: -487.649 where: short stacking energy: -192.589 Base-Backbone interact. energy: -2.430 local terms energy: -191.732905 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -685.399798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.399798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277666 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.906 local terms energy: -211.933568 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -53.608 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -905.467173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.467173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.291991 (E_RNA) where: Base-Base interactions energy: -621.721 where: short stacking energy: -253.488 Base-Backbone interact. energy: -0.795 local terms energy: -284.776109 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: 1.825 (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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -873.670725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.670725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.457915 (E_RNA) where: Base-Base interactions energy: -596.576 where: short stacking energy: -256.981 Base-Backbone interact. energy: -1.049 local terms energy: -276.833304 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -76.155 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -826.959466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.959466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.738796 (E_RNA) where: Base-Base interactions energy: -566.323 where: short stacking energy: -223.643 Base-Backbone interact. energy: -0.885 local terms energy: -261.531148 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -70.919 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -817.730072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.730072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.614522 (E_RNA) where: Base-Base interactions energy: -562.559 where: short stacking energy: -220.228 Base-Backbone interact. energy: -0.482 local terms energy: -255.597770 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -783.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434714 (E_RNA) where: Base-Base interactions energy: -549.054 where: short stacking energy: -239.265 Base-Backbone interact. energy: -0.085 local terms energy: -235.295385 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -75.711 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -770.100708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.100708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.729288 (E_RNA) where: Base-Base interactions energy: -537.457 where: short stacking energy: -224.893 Base-Backbone interact. energy: -0.686 local terms energy: -232.586078 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -62.866 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -757.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.685705 (E_RNA) where: Base-Base interactions energy: -541.895 where: short stacking energy: -212.573 Base-Backbone interact. energy: -0.390 local terms energy: -217.400738 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 2.622 (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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -710.279805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.761021 (E_RNA) where: Base-Base interactions energy: -489.468 where: short stacking energy: -193.727 Base-Backbone interact. energy: -1.041 local terms energy: -221.252181 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -57.254 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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -724.020249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.020249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786466 (E_RNA) where: Base-Base interactions energy: -497.784 where: short stacking energy: -203.867 Base-Backbone interact. energy: 2.657 local terms energy: -229.659978 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -60.871 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -681.292973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.292973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.999619 (E_RNA) where: Base-Base interactions energy: -488.227 where: short stacking energy: -194.716 Base-Backbone interact. energy: 0.570 local terms energy: -194.342410 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -46.260 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -902.101218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.101218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.587401 (E_RNA) where: Base-Base interactions energy: -624.657 where: short stacking energy: -275.408 Base-Backbone interact. energy: -1.360 local terms energy: -278.570529 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -857.306667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.306667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.222302 (E_RNA) where: Base-Base interactions energy: -592.578 where: short stacking energy: -233.050 Base-Backbone interact. energy: -0.190 local terms energy: -265.454548 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -70.387 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -827.288595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.288595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.645590 (E_RNA) where: Base-Base interactions energy: -572.901 where: short stacking energy: -233.396 Base-Backbone interact. energy: -1.216 local terms energy: -255.528894 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -73.098 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -812.978015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.633451 (E_RNA) where: Base-Base interactions energy: -561.164 where: short stacking energy: -224.467 Base-Backbone interact. energy: -0.983 local terms energy: -251.486044 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -64.973 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -795.867187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.867187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.549575 (E_RNA) where: Base-Base interactions energy: -561.853 where: short stacking energy: -221.131 Base-Backbone interact. energy: -0.533 local terms energy: -234.163544 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -57.681 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -777.685389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.685389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.258753 (E_RNA) where: Base-Base interactions energy: -537.462 where: short stacking energy: -216.617 Base-Backbone interact. energy: -1.856 local terms energy: -238.940282 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -759.815864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.815864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.249353 (E_RNA) where: Base-Base interactions energy: -523.362 where: short stacking energy: -207.828 Base-Backbone interact. energy: -0.622 local terms energy: -238.265465 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 2.433 (S_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: 356 Temperature: 1.250000 Total energy: -718.102262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.102262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.449393 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -198.758 Base-Backbone interact. energy: -0.487 local terms energy: -218.662656 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -706.849514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.849514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695073 (E_RNA) where: Base-Base interactions energy: -483.716 where: short stacking energy: -196.373 Base-Backbone interact. energy: -0.337 local terms energy: -224.641872 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -697.597331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.597331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689644 (E_RNA) where: Base-Base interactions energy: -504.105 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.582 local terms energy: -194.001943 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -45.161 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -903.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.679741 (E_RNA) where: Base-Base interactions energy: -613.837 where: short stacking energy: -261.994 Base-Backbone interact. energy: 0.152 local terms energy: -291.994752 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -845.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.536395 (E_RNA) where: Base-Base interactions energy: -580.896 where: short stacking energy: -243.542 Base-Backbone interact. energy: -0.843 local terms energy: -265.797512 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -70.726 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -813.832496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.832496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.706792 (E_RNA) where: Base-Base interactions energy: -557.801 where: short stacking energy: -230.776 Base-Backbone interact. energy: -1.204 local terms energy: -255.702492 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -66.304 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -823.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.807397 (E_RNA) where: Base-Base interactions energy: -574.819 where: short stacking energy: -240.356 Base-Backbone interact. energy: -1.768 local terms energy: -248.220173 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -74.573 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -782.971356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.971356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.181197 (E_RNA) where: Base-Base interactions energy: -548.817 where: short stacking energy: -232.827 Base-Backbone interact. energy: -1.545 local terms energy: -233.819002 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -63.148 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -769.771041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.771041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.111045 (E_RNA) where: Base-Base interactions energy: -521.844 where: short stacking energy: -216.498 Base-Backbone interact. energy: -0.042 local terms energy: -249.225091 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -64.390 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -763.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.899712 (E_RNA) where: Base-Base interactions energy: -523.952 where: short stacking energy: -210.592 Base-Backbone interact. energy: -1.528 local terms energy: -238.419775 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -61.912 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -714.719828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.550815 (E_RNA) where: Base-Base interactions energy: -506.160 where: short stacking energy: -199.913 Base-Backbone interact. energy: -1.271 local terms energy: -209.119114 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -48.154 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -696.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.153136 (E_RNA) where: Base-Base interactions energy: -491.375 where: short stacking energy: -194.770 Base-Backbone interact. energy: 1.424 local terms energy: -210.202123 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 3.869 (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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -689.682964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.313667 (E_RNA) where: Base-Base interactions energy: -476.570 where: short stacking energy: -193.367 Base-Backbone interact. energy: 3.677 local terms energy: -217.420986 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -53.782 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -914.695077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.695077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.115877 (E_RNA) where: Base-Base interactions energy: -628.535 where: short stacking energy: -262.763 Base-Backbone interact. energy: -0.726 local terms energy: -286.854945 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -77.072 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -848.245032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.245032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.628514 (E_RNA) where: Base-Base interactions energy: -587.271 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.589 local terms energy: -260.768565 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -832.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.250887 (E_RNA) where: Base-Base interactions energy: -583.889 where: short stacking energy: -236.113 Base-Backbone interact. energy: -1.737 local terms energy: -247.624895 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -62.992 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -820.989021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.989021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.585703 (E_RNA) where: Base-Base interactions energy: -566.134 where: short stacking energy: -243.537 Base-Backbone interact. energy: -0.905 local terms energy: -255.546062 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 1.597 (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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -790.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710781 (E_RNA) where: Base-Base interactions energy: -540.530 where: short stacking energy: -222.032 Base-Backbone interact. energy: -1.450 local terms energy: -249.730447 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -68.244 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -792.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.692386 (E_RNA) where: Base-Base interactions energy: -542.626 where: short stacking energy: -225.301 Base-Backbone interact. energy: -0.449 local terms energy: -251.617176 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -68.539 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -729.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.614092 (E_RNA) where: Base-Base interactions energy: -492.767 where: short stacking energy: -204.550 Base-Backbone interact. energy: -1.153 local terms energy: -236.694490 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -58.114 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -754.335200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.335200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.527177 (E_RNA) where: Base-Base interactions energy: -531.201 where: short stacking energy: -208.811 Base-Backbone interact. energy: 1.549 local terms energy: -225.874758 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -67.325 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -687.671234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672744 (E_RNA) where: Base-Base interactions energy: -491.576 where: short stacking energy: -192.336 Base-Backbone interact. energy: 0.093 local terms energy: -197.190409 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -45.157 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -695.233004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.233004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.239600 (E_RNA) where: Base-Base interactions energy: -484.014 where: short stacking energy: -183.628 Base-Backbone interact. energy: -1.631 local terms energy: -210.594465 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -47.870 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -916.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.555365 (E_RNA) where: Base-Base interactions energy: -631.649 where: short stacking energy: -265.986 Base-Backbone interact. energy: -0.496 local terms energy: -285.410600 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -77.267 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -861.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.836910 (E_RNA) where: Base-Base interactions energy: -588.406 where: short stacking energy: -217.034 Base-Backbone interact. energy: -0.949 local terms energy: -272.481785 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -69.615 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -839.545494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.545494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.825396 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -232.821 Base-Backbone interact. energy: -0.415 local terms energy: -252.882520 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -810.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.326719 (E_RNA) where: Base-Base interactions energy: -543.865 where: short stacking energy: -221.631 Base-Backbone interact. energy: -0.478 local terms energy: -265.984027 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -798.214031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.214031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.056052 (E_RNA) where: Base-Base interactions energy: -550.484 where: short stacking energy: -224.353 Base-Backbone interact. energy: -1.152 local terms energy: -248.420266 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -66.973 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -775.103307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.451328 (E_RNA) where: Base-Base interactions energy: -531.875 where: short stacking energy: -202.142 Base-Backbone interact. energy: -0.821 local terms energy: -243.755352 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -64.526 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -748.380467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.380467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.276111 (E_RNA) where: Base-Base interactions energy: -531.715 where: short stacking energy: -211.957 Base-Backbone interact. energy: -1.360 local terms energy: -217.200988 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -58.104 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -747.311697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.311697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.390640 (E_RNA) where: Base-Base interactions energy: -515.840 where: short stacking energy: -218.210 Base-Backbone interact. energy: 0.161 local terms energy: -233.712317 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -65.950 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -711.287737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.287737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.256885 (E_RNA) where: Base-Base interactions energy: -495.278 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.949 local terms energy: -216.029605 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -673.142632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.142632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.472137 (E_RNA) where: Base-Base interactions energy: -468.766 where: short stacking energy: -182.110 Base-Backbone interact. energy: 0.526 local terms energy: -206.231631 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -48.907 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -891.421083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.421083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.764382 (E_RNA) where: Base-Base interactions energy: -607.813 where: short stacking energy: -260.482 Base-Backbone interact. energy: -0.587 local terms energy: -284.364024 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -75.327 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -860.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.970692 (E_RNA) where: Base-Base interactions energy: -591.048 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.995 local terms energy: -268.928287 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -66.816 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -826.118033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.118033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.518714 (E_RNA) where: Base-Base interactions energy: -594.650 where: short stacking energy: -257.486 Base-Backbone interact. energy: -0.337 local terms energy: -232.531195 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -72.740 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -831.176119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.176119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.439170 (E_RNA) where: Base-Base interactions energy: -577.847 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.875 local terms energy: -252.717623 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -807.952678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.952678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.846810 (E_RNA) where: Base-Base interactions energy: -567.345 where: short stacking energy: -233.316 Base-Backbone interact. energy: -0.713 local terms energy: -240.788698 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -64.482 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -764.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.524960 (E_RNA) where: Base-Base interactions energy: -529.164 where: short stacking energy: -211.866 Base-Backbone interact. energy: -0.129 local terms energy: -236.231829 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -52.784 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -752.154176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.154176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.586709 (E_RNA) where: Base-Base interactions energy: -539.635 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.811 local terms energy: -213.140286 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -59.592 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -726.642575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.642575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.919205 (E_RNA) where: Base-Base interactions energy: -501.139 where: short stacking energy: -193.977 Base-Backbone interact. energy: -0.662 local terms energy: -226.118757 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -54.224 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -680.203233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.203233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.140478 (E_RNA) where: Base-Base interactions energy: -482.204 where: short stacking energy: -182.404 Base-Backbone interact. energy: -1.321 local terms energy: -197.616238 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -47.821 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -693.140578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.140578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.465581 (E_RNA) where: Base-Base interactions energy: -486.211 where: short stacking energy: -180.111 Base-Backbone interact. energy: 0.957 local terms energy: -209.211428 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -53.808 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -877.390232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.390232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.753712 (E_RNA) where: Base-Base interactions energy: -608.213 where: short stacking energy: -250.912 Base-Backbone interact. energy: -0.820 local terms energy: -270.720788 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -77.703 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -856.112025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.112025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.590090 (E_RNA) where: Base-Base interactions energy: -589.895 where: short stacking energy: -236.701 Base-Backbone interact. energy: -0.828 local terms energy: -265.867687 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -69.223 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -823.957260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.957260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.561497 (E_RNA) where: Base-Base interactions energy: -584.035 where: short stacking energy: -245.946 Base-Backbone interact. energy: -0.213 local terms energy: -241.313144 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -69.246 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -822.087768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.087768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.384937 (E_RNA) where: Base-Base interactions energy: -573.593 where: short stacking energy: -235.970 Base-Backbone interact. energy: -0.585 local terms energy: -248.207688 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -818.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.575252 (E_RNA) where: Base-Base interactions energy: -567.453 where: short stacking energy: -234.522 Base-Backbone interact. energy: -0.419 local terms energy: -251.704111 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -758.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.589385 (E_RNA) where: Base-Base interactions energy: -535.897 where: short stacking energy: -210.279 Base-Backbone interact. energy: 4.242 local terms energy: -227.933607 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -65.448 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -743.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.447997 (E_RNA) where: Base-Base interactions energy: -504.456 where: short stacking energy: -209.058 Base-Backbone interact. energy: -0.644 local terms energy: -240.347872 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -718.585872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.585872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.194131 (E_RNA) where: Base-Base interactions energy: -512.206 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.192 local terms energy: -206.796181 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -722.834785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.834785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.847979 (E_RNA) where: Base-Base interactions energy: -504.229 where: short stacking energy: -197.119 Base-Backbone interact. energy: -0.975 local terms energy: -219.643059 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -678.196269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.160260 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.410 local terms energy: -196.555302 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.867 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -886.321091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.321091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.262623 (E_RNA) where: Base-Base interactions energy: -609.802 where: short stacking energy: -256.695 Base-Backbone interact. energy: 0.116 local terms energy: -278.576876 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -857.635388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.635388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.388680 (E_RNA) where: Base-Base interactions energy: -603.081 where: short stacking energy: -253.616 Base-Backbone interact. energy: -0.043 local terms energy: -255.264683 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -69.498 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -825.907301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.907301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.450061 (E_RNA) where: Base-Base interactions energy: -561.518 where: short stacking energy: -235.978 Base-Backbone interact. energy: -0.713 local terms energy: -264.218322 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -806.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.037199 (E_RNA) where: Base-Base interactions energy: -559.808 where: short stacking energy: -235.566 Base-Backbone interact. energy: 0.838 local terms energy: -249.066535 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -70.610 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -795.504924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.504924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.253642 (E_RNA) where: Base-Base interactions energy: -548.663 where: short stacking energy: -222.503 Base-Backbone interact. energy: -0.588 local terms energy: -248.003086 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -66.533 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -785.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.939733 (E_RNA) where: Base-Base interactions energy: -536.762 where: short stacking energy: -213.730 Base-Backbone interact. energy: -0.492 local terms energy: -248.685613 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -66.518 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -741.894534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.894534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.268430 (E_RNA) where: Base-Base interactions energy: -491.780 where: short stacking energy: -193.058 Base-Backbone interact. energy: 0.240 local terms energy: -251.727932 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -58.016 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -735.005409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.005409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.795364 (E_RNA) where: Base-Base interactions energy: -520.330 where: short stacking energy: -203.922 Base-Backbone interact. energy: -1.957 local terms energy: -213.508761 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -720.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.454863 (E_RNA) where: Base-Base interactions energy: -513.331 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.452 local terms energy: -208.193535 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -28.986 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: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -695.046376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.046376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.335923 (E_RNA) where: Base-Base interactions energy: -506.308 where: short stacking energy: -188.215 Base-Backbone interact. energy: -1.171 local terms energy: -191.857611 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -895.852142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.852142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.386846 (E_RNA) where: Base-Base interactions energy: -612.793 where: short stacking energy: -257.818 Base-Backbone interact. energy: -0.336 local terms energy: -284.258018 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -70.705 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -864.094175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.094175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.553914 (E_RNA) where: Base-Base interactions energy: -588.375 where: short stacking energy: -232.746 Base-Backbone interact. energy: -0.572 local terms energy: -275.607053 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -66.463 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -825.526984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.526984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.000088 (E_RNA) where: Base-Base interactions energy: -566.601 where: short stacking energy: -239.017 Base-Backbone interact. energy: 2.254 local terms energy: -261.653162 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -68.938 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: 363 Temperature: 1.050000 Total energy: -810.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.521549 (E_RNA) where: Base-Base interactions energy: -564.279 where: short stacking energy: -225.035 Base-Backbone interact. energy: -1.675 local terms energy: -246.566738 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -816.152748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.152748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.462899 (E_RNA) where: Base-Base interactions energy: -571.384 where: short stacking energy: -243.057 Base-Backbone interact. energy: -0.241 local terms energy: -244.837400 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -776.928710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.928710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.787433 (E_RNA) where: Base-Base interactions energy: -529.654 where: short stacking energy: -215.713 Base-Backbone interact. energy: 0.309 local terms energy: -248.442584 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -63.337 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -756.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.774438 (E_RNA) where: Base-Base interactions energy: -520.670 where: short stacking energy: -205.864 Base-Backbone interact. energy: -0.903 local terms energy: -236.201426 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -741.411012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.411012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.154110 (E_RNA) where: Base-Base interactions energy: -503.445 where: short stacking energy: -193.380 Base-Backbone interact. energy: 0.895 local terms energy: -241.029645 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -725.452893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803124 (E_RNA) where: Base-Base interactions energy: -511.255 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.489 local terms energy: -214.716392 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -688.077485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.077485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.645360 (E_RNA) where: Base-Base interactions energy: -482.334 where: short stacking energy: -180.494 Base-Backbone interact. energy: 1.974 local terms energy: -208.285361 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -55.720 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -872.936100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.936100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.867973 (E_RNA) where: Base-Base interactions energy: -600.055 where: short stacking energy: -248.520 Base-Backbone interact. energy: -0.105 local terms energy: -273.707422 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -72.775 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -862.297294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.239890 (E_RNA) where: Base-Base interactions energy: -606.176 where: short stacking energy: -261.372 Base-Backbone interact. energy: -0.931 local terms energy: -257.133198 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -70.458 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -849.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.659859 (E_RNA) where: Base-Base interactions energy: -571.534 where: short stacking energy: -246.459 Base-Backbone interact. energy: -0.295 local terms energy: -277.831174 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -841.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.701407 (E_RNA) where: Base-Base interactions energy: -578.238 where: short stacking energy: -234.709 Base-Backbone interact. energy: -0.497 local terms energy: -264.965736 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -77.257 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -809.357636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.357636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.983203 (E_RNA) where: Base-Base interactions energy: -561.356 where: short stacking energy: -229.271 Base-Backbone interact. energy: -0.614 local terms energy: -248.012856 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -62.522 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -789.189062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.189062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.716304 (E_RNA) where: Base-Base interactions energy: -563.195 where: short stacking energy: -227.235 Base-Backbone interact. energy: -0.548 local terms energy: -225.973394 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -62.211 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -765.988480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.988480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.904185 (E_RNA) where: Base-Base interactions energy: -535.849 where: short stacking energy: -229.389 Base-Backbone interact. energy: -0.425 local terms energy: -232.630351 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 2.916 (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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -722.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.715330 (E_RNA) where: Base-Base interactions energy: -505.298 where: short stacking energy: -218.816 Base-Backbone interact. energy: -1.302 local terms energy: -217.115320 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -53.675 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -717.125432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.123505 (E_RNA) where: Base-Base interactions energy: -491.076 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.322 local terms energy: -226.725616 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -57.212 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -675.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.567615 (E_RNA) where: Base-Base interactions energy: -471.975 where: short stacking energy: -194.198 Base-Backbone interact. energy: 3.802 local terms energy: -209.393912 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 1.824 (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: 365 Temperature: 0.900000 Total energy: -869.145611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.145611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.083790 (E_RNA) where: Base-Base interactions energy: -609.664 where: short stacking energy: -260.437 Base-Backbone interact. energy: -0.229 local terms energy: -260.190529 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -70.690 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -868.265351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.265351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.030133 (E_RNA) where: Base-Base interactions energy: -595.698 where: short stacking energy: -251.182 Base-Backbone interact. energy: -0.342 local terms energy: -272.990364 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -77.815 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -855.916657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.916657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.946054 (E_RNA) where: Base-Base interactions energy: -603.382 where: short stacking energy: -239.004 Base-Backbone interact. energy: -0.005 local terms energy: -253.558496 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -68.922 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -832.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.784571 (E_RNA) where: Base-Base interactions energy: -575.493 where: short stacking energy: -232.808 Base-Backbone interact. energy: -0.193 local terms energy: -257.098764 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -76.694 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -753.840998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898542 (E_RNA) where: Base-Base interactions energy: -527.781 where: short stacking energy: -197.083 Base-Backbone interact. energy: 0.114 local terms energy: -227.371970 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -779.891195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.891195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.992567 (E_RNA) where: Base-Base interactions energy: -538.688 where: short stacking energy: -219.296 Base-Backbone interact. energy: -0.278 local terms energy: -243.026057 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -758.855224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.855224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.483235 (E_RNA) where: Base-Base interactions energy: -523.792 where: short stacking energy: -203.875 Base-Backbone interact. energy: -0.612 local terms energy: -235.079273 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -710.619785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.619785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.414991 (E_RNA) where: Base-Base interactions energy: -492.674 where: short stacking energy: -192.841 Base-Backbone interact. energy: 0.403 local terms energy: -220.144088 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -55.737 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -694.121683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.121683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.872260 (E_RNA) where: Base-Base interactions energy: -477.271 where: short stacking energy: -177.580 Base-Backbone interact. energy: 0.261 local terms energy: -217.862390 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -706.809465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.809465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.258026 (E_RNA) where: Base-Base interactions energy: -493.761 where: short stacking energy: -200.792 Base-Backbone interact. energy: -0.155 local terms energy: -213.341667 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -56.412 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -885.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.807033 (E_RNA) where: Base-Base interactions energy: -600.652 where: short stacking energy: -263.961 Base-Backbone interact. energy: -0.471 local terms energy: -284.684303 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -83.748 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: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -851.715757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.715757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.653406 (E_RNA) where: Base-Base interactions energy: -596.401 where: short stacking energy: -241.293 Base-Backbone interact. energy: -0.399 local terms energy: -255.852466 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -66.307 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -856.448245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.448245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.917195 (E_RNA) where: Base-Base interactions energy: -601.131 where: short stacking energy: -254.557 Base-Backbone interact. energy: -0.528 local terms energy: -255.257399 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -831.180212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.180212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.892951 (E_RNA) where: Base-Base interactions energy: -564.253 where: short stacking energy: -235.628 Base-Backbone interact. energy: -0.467 local terms energy: -267.172325 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -788.910161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.910161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.262955 (E_RNA) where: Base-Base interactions energy: -526.324 where: short stacking energy: -222.465 Base-Backbone interact. energy: 0.194 local terms energy: -264.133212 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -70.215 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: 366 Temperature: 1.150000 Total energy: -754.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.847914 (E_RNA) where: Base-Base interactions energy: -532.487 where: short stacking energy: -204.645 Base-Backbone interact. energy: -0.980 local terms energy: -222.380866 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -53.936 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -756.392999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.392999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.574878 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.665 local terms energy: -210.608273 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -65.754 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -705.234438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.234438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.371847 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -182.873 Base-Backbone interact. energy: 2.808 local terms energy: -223.236768 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -53.115 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -714.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.223109 (E_RNA) where: Base-Base interactions energy: -495.764 where: short stacking energy: -193.294 Base-Backbone interact. energy: -0.296 local terms energy: -219.163021 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -689.398945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.398945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.943173 (E_RNA) where: Base-Base interactions energy: -488.622 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.741 local terms energy: -200.579525 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -892.613532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.613532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.975959 (E_RNA) where: Base-Base interactions energy: -616.374 where: short stacking energy: -249.246 Base-Backbone interact. energy: 0.128 local terms energy: -276.729928 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -77.061 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -864.323265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.323265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.053664 (E_RNA) where: Base-Base interactions energy: -587.662 where: short stacking energy: -256.735 Base-Backbone interact. energy: -1.473 local terms energy: -275.918598 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -71.944 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -840.606679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.606679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.872648 (E_RNA) where: Base-Base interactions energy: -577.366 where: short stacking energy: -228.989 Base-Backbone interact. energy: -0.437 local terms energy: -263.069674 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -826.587347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.587347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.696701 (E_RNA) where: Base-Base interactions energy: -580.397 where: short stacking energy: -245.218 Base-Backbone interact. energy: -0.065 local terms energy: -248.234464 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -785.435692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.435692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.929450 (E_RNA) where: Base-Base interactions energy: -549.056 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.926 local terms energy: -235.947488 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -61.045 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -785.254661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.254661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.415968 (E_RNA) where: Base-Base interactions energy: -537.992 where: short stacking energy: -220.276 Base-Backbone interact. energy: 0.495 local terms energy: -248.918154 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -72.886 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -731.227309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.227309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.004642 (E_RNA) where: Base-Base interactions energy: -509.649 where: short stacking energy: -210.134 Base-Backbone interact. energy: -0.491 local terms energy: -221.863843 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -55.513 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -719.510785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.081187 (E_RNA) where: Base-Base interactions energy: -492.428 where: short stacking energy: -188.946 Base-Backbone interact. energy: -1.451 local terms energy: -226.202398 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -698.138313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.474927 (E_RNA) where: Base-Base interactions energy: -504.187 where: short stacking energy: -183.577 Base-Backbone interact. energy: -0.903 local terms energy: -193.384770 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -687.803784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.211682 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -201.043 Base-Backbone interact. energy: -0.092 local terms energy: -171.440500 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -57.883 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -885.115992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.468339 (E_RNA) where: Base-Base interactions energy: -615.857 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.929 local terms energy: -268.906475 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 0.352 (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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -869.467677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.467677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.067156 (E_RNA) where: Base-Base interactions energy: -577.572 where: short stacking energy: -245.693 Base-Backbone interact. energy: 1.528 local terms energy: -294.023219 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -81.444 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -836.799034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.799034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.160661 (E_RNA) where: Base-Base interactions energy: -585.633 where: short stacking energy: -245.202 Base-Backbone interact. energy: -0.615 local terms energy: -252.690042 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -821.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.560656 (E_RNA) where: Base-Base interactions energy: -567.822 where: short stacking energy: -239.752 Base-Backbone interact. energy: -0.306 local terms energy: -254.433327 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -76.345 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: 368 Temperature: 1.100000 Total energy: -791.885930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.885930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.393442 (E_RNA) where: Base-Base interactions energy: -555.019 where: short stacking energy: -215.479 Base-Backbone interact. energy: -0.969 local terms energy: -238.405592 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -60.774 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -788.788898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.788898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.769816 (E_RNA) where: Base-Base interactions energy: -543.610 where: short stacking energy: -211.842 Base-Backbone interact. energy: -0.953 local terms energy: -245.206690 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -64.363 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -744.828712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.828712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.436483 (E_RNA) where: Base-Base interactions energy: -521.273 where: short stacking energy: -204.978 Base-Backbone interact. energy: 0.295 local terms energy: -224.458308 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -729.318091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.128056 (E_RNA) where: Base-Base interactions energy: -501.975 where: short stacking energy: -199.650 Base-Backbone interact. energy: 1.590 local terms energy: -229.743123 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -50.701 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -705.249990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.916653 (E_RNA) where: Base-Base interactions energy: -486.600 where: short stacking energy: -193.355 Base-Backbone interact. energy: -0.901 local terms energy: -218.415343 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -54.562 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -658.464479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.464479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.235369 (E_RNA) where: Base-Base interactions energy: -470.334 where: short stacking energy: -182.360 Base-Backbone interact. energy: 2.038 local terms energy: -190.939118 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -884.649351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.649351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.237524 (E_RNA) where: Base-Base interactions energy: -607.541 where: short stacking energy: -251.088 Base-Backbone interact. energy: -1.403 local terms energy: -276.293416 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -71.895 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -887.262522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.262522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.911702 (E_RNA) where: Base-Base interactions energy: -611.598 where: short stacking energy: -253.602 Base-Backbone interact. energy: -0.770 local terms energy: -275.543948 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -846.431288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.431288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.425357 (E_RNA) where: Base-Base interactions energy: -575.184 where: short stacking energy: -239.329 Base-Backbone interact. energy: -0.177 local terms energy: -273.064702 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -76.449 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -811.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.923134 (E_RNA) where: Base-Base interactions energy: -563.362 where: short stacking energy: -239.987 Base-Backbone interact. energy: 0.440 local terms energy: -250.000707 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -66.649 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -788.718456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.718456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.764686 (E_RNA) where: Base-Base interactions energy: -530.738 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.448 local terms energy: -259.578768 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -64.819 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -771.253553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.253553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.573810 (E_RNA) where: Base-Base interactions energy: -521.231 where: short stacking energy: -203.166 Base-Backbone interact. energy: -0.530 local terms energy: -250.812084 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -765.300486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.300486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.735508 (E_RNA) where: Base-Base interactions energy: -526.229 where: short stacking energy: -225.386 Base-Backbone interact. energy: -0.642 local terms energy: -238.864440 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -739.775062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.775062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.186441 (E_RNA) where: Base-Base interactions energy: -510.915 where: short stacking energy: -202.253 Base-Backbone interact. energy: 0.054 local terms energy: -230.325322 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -690.198322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.198322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.678371 (E_RNA) where: Base-Base interactions energy: -474.545 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.122 local terms energy: -216.011928 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -680.080229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.080229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.156248 (E_RNA) where: Base-Base interactions energy: -472.679 where: short stacking energy: -186.244 Base-Backbone interact. energy: -0.784 local terms energy: -207.693356 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -54.345 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -899.169584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.169584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.313090 (E_RNA) where: Base-Base interactions energy: -628.171 where: short stacking energy: -254.766 Base-Backbone interact. energy: -1.473 local terms energy: -270.668852 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -74.504 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -874.964215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.964215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965487 (E_RNA) where: Base-Base interactions energy: -603.493 where: short stacking energy: -243.410 Base-Backbone interact. energy: -2.275 local terms energy: -270.197688 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -73.785 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -847.052434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.052434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.755458 (E_RNA) where: Base-Base interactions energy: -591.621 where: short stacking energy: -246.242 Base-Backbone interact. energy: -0.369 local terms energy: -255.765879 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -67.267 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -815.916052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.916052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.412152 (E_RNA) where: Base-Base interactions energy: -570.966 where: short stacking energy: -239.246 Base-Backbone interact. energy: -1.628 local terms energy: -243.817414 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -791.892984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.892984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.205921 (E_RNA) where: Base-Base interactions energy: -543.246 where: short stacking energy: -222.029 Base-Backbone interact. energy: -0.202 local terms energy: -248.758409 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -785.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.573206 (E_RNA) where: Base-Base interactions energy: -558.833 where: short stacking energy: -218.959 Base-Backbone interact. energy: -0.503 local terms energy: -228.237370 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -63.039 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -739.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.072347 (E_RNA) where: Base-Base interactions energy: -513.324 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.311 local terms energy: -227.437569 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -57.514 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -726.339996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.339996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.676941 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -209.349 Base-Backbone interact. energy: 1.953 local terms energy: -245.515779 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -693.347412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.347412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.436701 (E_RNA) where: Base-Base interactions energy: -501.692 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.720 local terms energy: -192.025353 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -669.792579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.792579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.951061 (E_RNA) where: Base-Base interactions energy: -459.042 where: short stacking energy: -182.188 Base-Backbone interact. energy: -1.022 local terms energy: -210.886553 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -894.065426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.065426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.948565 (E_RNA) where: Base-Base interactions energy: -626.721 where: short stacking energy: -252.882 Base-Backbone interact. energy: 0.018 local terms energy: -268.245754 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -74.774 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -869.634961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.000828 (E_RNA) where: Base-Base interactions energy: -589.748 where: short stacking energy: -253.505 Base-Backbone interact. energy: -1.468 local terms energy: -278.784818 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -860.417706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.417706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.621076 (E_RNA) where: Base-Base interactions energy: -591.943 where: short stacking energy: -264.465 Base-Backbone interact. energy: -0.141 local terms energy: -269.537745 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -74.655 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -823.917184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.917184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.223830 (E_RNA) where: Base-Base interactions energy: -558.999 where: short stacking energy: -236.797 Base-Backbone interact. energy: -1.331 local terms energy: -264.893109 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -784.639295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.639295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.193027 (E_RNA) where: Base-Base interactions energy: -538.198 where: short stacking energy: -212.980 Base-Backbone interact. energy: -0.441 local terms energy: -246.554051 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -758.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.933518 (E_RNA) where: Base-Base interactions energy: -527.750 where: short stacking energy: -198.058 Base-Backbone interact. energy: -1.565 local terms energy: -230.618516 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -731.875381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.875381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.628713 (E_RNA) where: Base-Base interactions energy: -516.811 where: short stacking energy: -188.554 Base-Backbone interact. energy: 0.363 local terms energy: -216.181396 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -53.711 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -729.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.897264 (E_RNA) where: Base-Base interactions energy: -512.400 where: short stacking energy: -203.899 Base-Backbone interact. energy: -0.295 local terms energy: -217.201485 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -50.337 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: 371 Temperature: 1.300000 Total energy: -720.155016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.155016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.705257 (E_RNA) where: Base-Base interactions energy: -496.000 where: short stacking energy: -194.285 Base-Backbone interact. energy: 0.082 local terms energy: -224.787482 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -57.591 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -685.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.556838 (E_RNA) where: Base-Base interactions energy: -473.833 where: short stacking energy: -178.624 Base-Backbone interact. energy: 0.922 local terms energy: -213.645443 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -882.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.101654 (E_RNA) where: Base-Base interactions energy: -594.139 where: short stacking energy: -244.972 Base-Backbone interact. energy: -0.477 local terms energy: -288.485115 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -77.632 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -872.845028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.845028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.818608 (E_RNA) where: Base-Base interactions energy: -615.437 where: short stacking energy: -254.216 Base-Backbone interact. energy: -0.528 local terms energy: -257.853727 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -75.688 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -848.253775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.253775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.352092 (E_RNA) where: Base-Base interactions energy: -580.316 where: short stacking energy: -250.860 Base-Backbone interact. energy: -0.510 local terms energy: -268.526575 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -827.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.173680 (E_RNA) where: Base-Base interactions energy: -568.564 where: short stacking energy: -233.388 Base-Backbone interact. energy: -0.484 local terms energy: -259.125945 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -73.857 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -811.163555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.163555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.800063 (E_RNA) where: Base-Base interactions energy: -564.869 where: short stacking energy: -230.142 Base-Backbone interact. energy: -0.398 local terms energy: -246.533219 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -67.110 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -760.205835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.205835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.114703 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -214.922 Base-Backbone interact. energy: 2.147 local terms energy: -217.566567 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -54.014 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -741.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.801659 (E_RNA) where: Base-Base interactions energy: -513.070 where: short stacking energy: -200.708 Base-Backbone interact. energy: -0.124 local terms energy: -228.606848 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -723.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.523438 (E_RNA) where: Base-Base interactions energy: -498.881 where: short stacking energy: -207.665 Base-Backbone interact. energy: -1.088 local terms energy: -224.555159 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -58.224 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -736.217471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.217471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.613619 (E_RNA) where: Base-Base interactions energy: -507.613 where: short stacking energy: -209.992 Base-Backbone interact. energy: 0.002 local terms energy: -229.002844 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -691.035405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.035405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.419887 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -175.839 Base-Backbone interact. energy: 0.014 local terms energy: -199.425293 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -47.647 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -877.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.112819 (E_RNA) where: Base-Base interactions energy: -611.069 where: short stacking energy: -249.717 Base-Backbone interact. energy: -0.799 local terms energy: -266.263282 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -859.821559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.821559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.676557 (E_RNA) where: Base-Base interactions energy: -597.920 where: short stacking energy: -246.148 Base-Backbone interact. energy: -1.235 local terms energy: -261.522074 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -73.511 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: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -863.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.986776 (E_RNA) where: Base-Base interactions energy: -591.064 where: short stacking energy: -249.578 Base-Backbone interact. energy: -1.065 local terms energy: -273.858415 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -812.775338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.381606 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -229.628 Base-Backbone interact. energy: -1.728 local terms energy: -241.222791 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -795.941086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.941086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.019109 (E_RNA) where: Base-Base interactions energy: -556.497 where: short stacking energy: -220.403 Base-Backbone interact. energy: -0.026 local terms energy: -240.495363 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -764.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.650829 (E_RNA) where: Base-Base interactions energy: -518.421 where: short stacking energy: -218.008 Base-Backbone interact. energy: 0.868 local terms energy: -248.097561 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -66.894 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -750.576608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.576608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.479611 (E_RNA) where: Base-Base interactions energy: -525.654 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.334 local terms energy: -225.491462 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -53.904 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -730.193498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.193498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.059782 (E_RNA) where: Base-Base interactions energy: -510.070 where: short stacking energy: -208.365 Base-Backbone interact. energy: -0.211 local terms energy: -221.778256 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -702.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.044084 (E_RNA) where: Base-Base interactions energy: -481.707 where: short stacking energy: -173.040 Base-Backbone interact. energy: -1.467 local terms energy: -219.869705 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -696.775123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.288392 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -193.144 Base-Backbone interact. energy: 3.360 local terms energy: -205.800179 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -53.378 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: 374 Temperature: 0.900000 Total energy: -903.167363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.167363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.649043 (E_RNA) where: Base-Base interactions energy: -627.231 where: short stacking energy: -256.412 Base-Backbone interact. energy: -0.454 local terms energy: -275.964042 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -77.680 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -858.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.086739 (E_RNA) where: Base-Base interactions energy: -587.534 where: short stacking energy: -243.435 Base-Backbone interact. energy: -0.801 local terms energy: -270.751365 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -852.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.404264 (E_RNA) where: Base-Base interactions energy: -588.904 where: short stacking energy: -251.113 Base-Backbone interact. energy: -1.373 local terms energy: -263.127160 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -75.734 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -828.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.128980 (E_RNA) where: Base-Base interactions energy: -583.622 where: short stacking energy: -241.326 Base-Backbone interact. energy: -1.406 local terms energy: -245.100918 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -66.274 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -809.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.043572 (E_RNA) where: Base-Base interactions energy: -563.154 where: short stacking energy: -229.993 Base-Backbone interact. energy: -0.882 local terms energy: -246.006854 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -67.531 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -739.464788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.464788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.823720 (E_RNA) where: Base-Base interactions energy: -511.423 where: short stacking energy: -199.850 Base-Backbone interact. energy: -0.225 local terms energy: -229.176061 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -755.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.830500 (E_RNA) where: Base-Base interactions energy: -527.629 where: short stacking energy: -232.369 Base-Backbone interact. energy: -0.302 local terms energy: -228.899468 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -62.139 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -752.627537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.627537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.521744 (E_RNA) where: Base-Base interactions energy: -520.877 where: short stacking energy: -194.835 Base-Backbone interact. energy: 0.665 local terms energy: -233.310304 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -62.481 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -695.632636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.632636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.678755 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -180.860 Base-Backbone interact. energy: 0.491 local terms energy: -220.424736 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -656.428100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.428100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.211660 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -185.223 Base-Backbone interact. energy: -1.216 local terms energy: -204.335922 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -895.402456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.015622 (E_RNA) where: Base-Base interactions energy: -616.189 where: short stacking energy: -267.538 Base-Backbone interact. energy: 0.830 local terms energy: -280.656622 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -78.557 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -874.476738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.476738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.681758 (E_RNA) where: Base-Base interactions energy: -609.544 where: short stacking energy: -255.162 Base-Backbone interact. energy: -0.867 local terms energy: -264.271539 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -858.850803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.850803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.780251 (E_RNA) where: Base-Base interactions energy: -599.134 where: short stacking energy: -236.056 Base-Backbone interact. energy: -0.176 local terms energy: -260.470079 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -822.984936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.984936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.080484 (E_RNA) where: Base-Base interactions energy: -568.569 where: short stacking energy: -218.344 Base-Backbone interact. energy: -1.073 local terms energy: -255.438094 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -65.696 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -782.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.760579 (E_RNA) where: Base-Base interactions energy: -535.242 where: short stacking energy: -207.318 Base-Backbone interact. energy: -0.568 local terms energy: -247.950629 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -61.932 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -756.313539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.313539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.086362 (E_RNA) where: Base-Base interactions energy: -523.606 where: short stacking energy: -204.378 Base-Backbone interact. energy: -0.636 local terms energy: -232.845066 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -57.216 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -744.303437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.303437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.246331 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -206.864 Base-Backbone interact. energy: -0.340 local terms energy: -243.596913 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 2.943 (S_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: 375 Temperature: 1.250000 Total energy: -726.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271085 (E_RNA) where: Base-Base interactions energy: -510.336 where: short stacking energy: -194.436 Base-Backbone interact. energy: 1.263 local terms energy: -219.197473 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -56.531 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -691.051011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.051011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.177374 (E_RNA) where: Base-Base interactions energy: -481.823 where: short stacking energy: -194.136 Base-Backbone interact. energy: 1.589 local terms energy: -211.943263 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.598 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -664.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.919104 (E_RNA) where: Base-Base interactions energy: -458.214 where: short stacking energy: -192.988 Base-Backbone interact. energy: 3.222 local terms energy: -216.926863 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 7.088 (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: 376 Temperature: 0.900000 Total energy: -890.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.019203 (E_RNA) where: Base-Base interactions energy: -619.765 where: short stacking energy: -266.428 Base-Backbone interact. energy: -0.268 local terms energy: -270.986442 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -76.994 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -860.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.453016 (E_RNA) where: Base-Base interactions energy: -608.732 where: short stacking energy: -243.000 Base-Backbone interact. energy: -0.269 local terms energy: -252.452298 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -69.889 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -862.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.044824 (E_RNA) where: Base-Base interactions energy: -596.929 where: short stacking energy: -241.458 Base-Backbone interact. energy: 0.309 local terms energy: -267.424683 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -813.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.116061 (E_RNA) where: Base-Base interactions energy: -565.398 where: short stacking energy: -222.329 Base-Backbone interact. energy: -0.241 local terms energy: -248.476927 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -68.899 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -808.978256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.978256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.467267 (E_RNA) where: Base-Base interactions energy: -561.183 where: short stacking energy: -222.447 Base-Backbone interact. energy: 1.904 local terms energy: -250.188936 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -64.700 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -736.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.396745 (E_RNA) where: Base-Base interactions energy: -504.641 where: short stacking energy: -195.756 Base-Backbone interact. energy: 2.037 local terms energy: -234.792885 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -45.611 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -749.294051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.294051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.948059 (E_RNA) where: Base-Base interactions energy: -514.533 where: short stacking energy: -202.506 Base-Backbone interact. energy: 0.169 local terms energy: -235.584603 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -65.085 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -730.869259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.869259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.091494 (E_RNA) where: Base-Base interactions energy: -516.102 where: short stacking energy: -202.331 Base-Backbone interact. energy: -0.866 local terms energy: -215.123499 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -49.818 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -691.114125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.114125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.787061 (E_RNA) where: Base-Base interactions energy: -486.008 where: short stacking energy: -202.310 Base-Backbone interact. energy: 1.368 local terms energy: -207.147003 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -54.322 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -638.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.263769 (E_RNA) where: Base-Base interactions energy: -450.827 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.978 local terms energy: -191.459049 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -46.056 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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -888.333815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.333815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.083905 (E_RNA) where: Base-Base interactions energy: -599.129 where: short stacking energy: -256.077 Base-Backbone interact. energy: -0.662 local terms energy: -289.293110 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -76.177 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -869.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.280516 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -257.753 Base-Backbone interact. energy: -0.141 local terms energy: -268.035215 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -76.376 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -845.916729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.942198 (E_RNA) where: Base-Base interactions energy: -585.878 where: short stacking energy: -230.170 Base-Backbone interact. energy: -0.786 local terms energy: -261.278605 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -814.062455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.062455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.036000 (E_RNA) where: Base-Base interactions energy: -545.937 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.702 local terms energy: -267.396620 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -65.604 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -828.519076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.519076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.564566 (E_RNA) where: Base-Base interactions energy: -584.901 where: short stacking energy: -237.436 Base-Backbone interact. energy: -0.139 local terms energy: -245.524276 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -724.774971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.011333 (E_RNA) where: Base-Base interactions energy: -487.011 where: short stacking energy: -189.442 Base-Backbone interact. energy: -0.379 local terms energy: -238.621327 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -750.356081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.356081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.802321 (E_RNA) where: Base-Base interactions energy: -524.323 where: short stacking energy: -209.375 Base-Backbone interact. energy: -0.679 local terms energy: -228.800790 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -726.314438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.314438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.451642 (E_RNA) where: Base-Base interactions energy: -513.438 where: short stacking energy: -189.470 Base-Backbone interact. energy: -1.883 local terms energy: -212.130908 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -54.289 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -703.673438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.673438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.389021 (E_RNA) where: Base-Base interactions energy: -498.102 where: short stacking energy: -196.350 Base-Backbone interact. energy: -1.039 local terms energy: -206.248236 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -53.742 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -670.948977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.948977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.474411 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.326 local terms energy: -215.012577 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -45.964 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -885.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.215559 (E_RNA) where: Base-Base interactions energy: -609.326 where: short stacking energy: -255.137 Base-Backbone interact. energy: 0.189 local terms energy: -277.078903 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -81.627 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -872.593184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.593184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.412136 (E_RNA) where: Base-Base interactions energy: -605.951 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.600 local terms energy: -266.861057 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -70.570 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -849.801296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.366683 (E_RNA) where: Base-Base interactions energy: -591.829 where: short stacking energy: -236.020 Base-Backbone interact. energy: -0.232 local terms energy: -258.305960 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -808.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.699076 (E_RNA) where: Base-Base interactions energy: -566.253 where: short stacking energy: -227.448 Base-Backbone interact. energy: -0.235 local terms energy: -243.210868 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -65.522 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -808.991633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.162471 (E_RNA) where: Base-Base interactions energy: -575.356 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.439 local terms energy: -235.368219 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -750.470789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.470789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.890165 (E_RNA) where: Base-Base interactions energy: -522.120 where: short stacking energy: -203.174 Base-Backbone interact. energy: -1.240 local terms energy: -227.529825 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -760.695782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.695782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.853202 (E_RNA) where: Base-Base interactions energy: -521.665 where: short stacking energy: -210.040 Base-Backbone interact. energy: -0.493 local terms energy: -239.695804 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -62.593 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -737.817488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.817488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.415090 (E_RNA) where: Base-Base interactions energy: -518.348 where: short stacking energy: -217.666 Base-Backbone interact. energy: 0.032 local terms energy: -220.099004 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -686.350656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.350656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.959709 (E_RNA) where: Base-Base interactions energy: -487.453 where: short stacking energy: -197.186 Base-Backbone interact. energy: -0.255 local terms energy: -200.251876 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -651.429781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.999602 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -180.504 Base-Backbone interact. energy: -1.378 local terms energy: -199.907425 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -881.956362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.956362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.691343 (E_RNA) where: Base-Base interactions energy: -606.730 where: short stacking energy: -245.125 Base-Backbone interact. energy: -0.596 local terms energy: -275.365155 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -72.126 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -846.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.480063 (E_RNA) where: Base-Base interactions energy: -576.559 where: short stacking energy: -232.946 Base-Backbone interact. energy: -0.529 local terms energy: -270.392963 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -72.501 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -854.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.081385 (E_RNA) where: Base-Base interactions energy: -594.679 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.718 local terms energy: -259.684051 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -72.641 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -798.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.233175 (E_RNA) where: Base-Base interactions energy: -552.176 where: short stacking energy: -222.754 Base-Backbone interact. energy: 0.255 local terms energy: -247.312235 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -58.129 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -806.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.274233 (E_RNA) where: Base-Base interactions energy: -541.309 where: short stacking energy: -230.215 Base-Backbone interact. energy: -0.273 local terms energy: -265.692983 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -75.341 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -761.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.799668 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -207.457 Base-Backbone interact. energy: 0.695 local terms energy: -236.224255 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -56.901 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -765.019256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.019256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.242641 (E_RNA) where: Base-Base interactions energy: -526.635 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.827 local terms energy: -238.780640 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -56.152 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: 379 Temperature: 1.250000 Total energy: -739.038400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.512317 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -210.155 Base-Backbone interact. energy: -1.375 local terms energy: -230.949098 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -691.521482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.521482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.822731 (E_RNA) where: Base-Base interactions energy: -478.703 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.848 local terms energy: -213.271926 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -678.566953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345191 (E_RNA) where: Base-Base interactions energy: -466.911 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.273 local terms energy: -213.161568 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 1.778 (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: 380 Temperature: 0.900000 Total energy: -870.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.507949 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -249.205 Base-Backbone interact. energy: -0.644 local terms energy: -261.185820 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -71.079 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -840.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.006555 (E_RNA) where: Base-Base interactions energy: -590.474 where: short stacking energy: -243.795 Base-Backbone interact. energy: -0.297 local terms energy: -251.235715 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -68.497 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -879.805015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.805015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.784205 (E_RNA) where: Base-Base interactions energy: -610.807 where: short stacking energy: -264.085 Base-Backbone interact. energy: -0.508 local terms energy: -269.469556 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -75.236 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -799.567293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.567293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.112556 (E_RNA) where: Base-Base interactions energy: -544.836 where: short stacking energy: -222.525 Base-Backbone interact. energy: -0.669 local terms energy: -254.606937 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -58.583 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -798.547451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.099065 (E_RNA) where: Base-Base interactions energy: -546.081 where: short stacking energy: -210.824 Base-Backbone interact. energy: -0.501 local terms energy: -253.517231 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -65.816 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -746.054207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.032958 (E_RNA) where: Base-Base interactions energy: -521.453 where: short stacking energy: -213.866 Base-Backbone interact. energy: 0.696 local terms energy: -226.275813 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -777.855256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.855256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.349425 (E_RNA) where: Base-Base interactions energy: -529.313 where: short stacking energy: -214.489 Base-Backbone interact. energy: -2.908 local terms energy: -247.127889 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -61.537 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -699.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.903982 (E_RNA) where: Base-Base interactions energy: -484.340 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.397 local terms energy: -215.167020 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -43.587 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -698.005462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.877654 (E_RNA) where: Base-Base interactions energy: -506.657 where: short stacking energy: -200.048 Base-Backbone interact. energy: -1.548 local terms energy: -190.672275 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -48.250 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -688.336401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.336401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.567937 (E_RNA) where: Base-Base interactions energy: -497.148 where: short stacking energy: -198.672 Base-Backbone interact. energy: -0.358 local terms energy: -192.062219 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -52.512 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -883.744287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.744287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.478290 (E_RNA) where: Base-Base interactions energy: -612.976 where: short stacking energy: -258.373 Base-Backbone interact. energy: -0.924 local terms energy: -270.577994 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -74.729 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -874.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.632196 (E_RNA) where: Base-Base interactions energy: -594.475 where: short stacking energy: -251.332 Base-Backbone interact. energy: -0.523 local terms energy: -279.634254 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -71.120 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -827.264105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.264105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.887976 (E_RNA) where: Base-Base interactions energy: -569.663 where: short stacking energy: -244.169 Base-Backbone interact. energy: -0.408 local terms energy: -257.817725 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -806.375794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.375794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.976208 (E_RNA) where: Base-Base interactions energy: -552.588 where: short stacking energy: -232.441 Base-Backbone interact. energy: -1.288 local terms energy: -253.100122 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -792.831035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.831035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.896065 (E_RNA) where: Base-Base interactions energy: -542.345 where: short stacking energy: -214.674 Base-Backbone interact. energy: -1.283 local terms energy: -249.267920 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -790.896031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.680765 (E_RNA) where: Base-Base interactions energy: -562.180 where: short stacking energy: -234.832 Base-Backbone interact. energy: -0.288 local terms energy: -230.212636 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -61.477 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -738.525151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.525151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.273020 (E_RNA) where: Base-Base interactions energy: -513.812 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.220 local terms energy: -226.241361 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -58.671 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -692.484979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.484979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.107928 (E_RNA) where: Base-Base interactions energy: -463.906 where: short stacking energy: -202.541 Base-Backbone interact. energy: 0.474 local terms energy: -232.675751 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -682.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.575308 (E_RNA) where: Base-Base interactions energy: -471.606 where: short stacking energy: -191.840 Base-Backbone interact. energy: -0.564 local terms energy: -213.405066 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -643.122308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.122308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.539694 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -168.811 Base-Backbone interact. energy: -1.363 local terms energy: -186.825979 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -880.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.953271 (E_RNA) where: Base-Base interactions energy: -604.539 where: short stacking energy: -244.604 Base-Backbone interact. energy: -1.057 local terms energy: -275.356575 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -72.945 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -856.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.545295 (E_RNA) where: Base-Base interactions energy: -590.083 where: short stacking energy: -250.172 Base-Backbone interact. energy: -0.276 local terms energy: -267.186475 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -64.794 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: 382 Temperature: 1.000000 Total energy: -816.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.632981 (E_RNA) where: Base-Base interactions energy: -568.402 where: short stacking energy: -225.039 Base-Backbone interact. energy: -1.790 local terms energy: -246.547393 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -818.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.295512 (E_RNA) where: Base-Base interactions energy: -574.024 where: short stacking energy: -227.450 Base-Backbone interact. energy: -1.131 local terms energy: -244.140701 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -63.088 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -798.505238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.505238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.213600 (E_RNA) where: Base-Base interactions energy: -542.242 where: short stacking energy: -214.258 Base-Backbone interact. energy: 2.131 local terms energy: -259.102006 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -793.949662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.949662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.688287 (E_RNA) where: Base-Base interactions energy: -547.221 where: short stacking energy: -218.755 Base-Backbone interact. energy: 0.402 local terms energy: -247.869308 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -58.123 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -723.131144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.131144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.416593 (E_RNA) where: Base-Base interactions energy: -501.742 where: short stacking energy: -198.607 Base-Backbone interact. energy: -0.378 local terms energy: -221.297220 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -701.428386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.428386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.130261 (E_RNA) where: Base-Base interactions energy: -494.842 where: short stacking energy: -185.675 Base-Backbone interact. energy: -1.189 local terms energy: -207.098995 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -706.685975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.496688 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -203.999 Base-Backbone interact. energy: 2.627 local terms energy: -212.619038 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -60.795 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -640.903579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.903579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.239676 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.560 local terms energy: -196.743149 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -900.820196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.906520 (E_RNA) where: Base-Base interactions energy: -606.049 where: short stacking energy: -252.157 Base-Backbone interact. energy: 0.859 local terms energy: -296.717378 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -82.002 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: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -856.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.341567 (E_RNA) where: Base-Base interactions energy: -585.849 where: short stacking energy: -242.688 Base-Backbone interact. energy: -0.787 local terms energy: -270.705438 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -75.952 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -825.130050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.130050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.361500 (E_RNA) where: Base-Base interactions energy: -571.808 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.472 local terms energy: -253.082233 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -801.141629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.141629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.586323 (E_RNA) where: Base-Base interactions energy: -549.142 where: short stacking energy: -215.333 Base-Backbone interact. energy: -1.106 local terms energy: -251.337901 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -66.102 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -792.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.566246 (E_RNA) where: Base-Base interactions energy: -546.348 where: short stacking energy: -215.535 Base-Backbone interact. energy: 0.295 local terms energy: -246.512947 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -766.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.105451 (E_RNA) where: Base-Base interactions energy: -553.386 where: short stacking energy: -209.927 Base-Backbone interact. energy: -0.531 local terms energy: -213.188086 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -57.762 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -750.769523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.769523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400377 (E_RNA) where: Base-Base interactions energy: -510.695 where: short stacking energy: -208.674 Base-Backbone interact. energy: -1.089 local terms energy: -240.615731 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -58.674 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -700.214042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.214042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.833677 (E_RNA) where: Base-Base interactions energy: -507.429 where: short stacking energy: -210.078 Base-Backbone interact. energy: -0.755 local terms energy: -193.649933 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -59.697 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -712.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.636740 (E_RNA) where: Base-Base interactions energy: -502.927 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.197 local terms energy: -210.512314 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -60.607 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -662.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.192682 (E_RNA) where: Base-Base interactions energy: -468.601 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.470 local terms energy: -194.121513 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -890.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.515063 (E_RNA) where: Base-Base interactions energy: -605.546 where: short stacking energy: -250.432 Base-Backbone interact. energy: -0.193 local terms energy: -286.687589 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -881.052505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.052505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.261612 (E_RNA) where: Base-Base interactions energy: -609.511 where: short stacking energy: -262.892 Base-Backbone interact. energy: -0.523 local terms energy: -272.228124 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -80.277 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -811.541909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.541909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.530819 (E_RNA) where: Base-Base interactions energy: -558.896 where: short stacking energy: -227.561 Base-Backbone interact. energy: 2.084 local terms energy: -255.718530 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -60.269 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -826.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.008759 (E_RNA) where: Base-Base interactions energy: -569.695 where: short stacking energy: -236.108 Base-Backbone interact. energy: -2.322 local terms energy: -254.991932 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -67.570 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: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -785.144727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.697913 (E_RNA) where: Base-Base interactions energy: -539.650 where: short stacking energy: -224.727 Base-Backbone interact. energy: -0.600 local terms energy: -246.447617 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -809.706383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.673259 (E_RNA) where: Base-Base interactions energy: -560.929 where: short stacking energy: -230.507 Base-Backbone interact. energy: -1.859 local terms energy: -248.885144 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -67.162 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -745.412926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.412926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.536553 (E_RNA) where: Base-Base interactions energy: -500.287 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.463 local terms energy: -245.786238 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -66.235 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -699.491978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.491978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.149618 (E_RNA) where: Base-Base interactions energy: -481.083 where: short stacking energy: -189.059 Base-Backbone interact. energy: 0.735 local terms energy: -221.801186 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -706.935827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.935827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.550388 (E_RNA) where: Base-Base interactions energy: -494.385 where: short stacking energy: -207.072 Base-Backbone interact. energy: -0.075 local terms energy: -214.089839 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 1.615 (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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -647.315232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.315232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.360016 (E_RNA) where: Base-Base interactions energy: -452.083 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.780 local terms energy: -195.497917 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -867.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.928089 (E_RNA) where: Base-Base interactions energy: -583.264 where: short stacking energy: -244.292 Base-Backbone interact. energy: 0.076 local terms energy: -285.740063 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: 1.756 (S_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: 385 Temperature: 0.950000 Total energy: -873.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.984594 (E_RNA) where: Base-Base interactions energy: -596.205 where: short stacking energy: -242.778 Base-Backbone interact. energy: -0.450 local terms energy: -277.329812 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -79.806 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -836.031532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.031532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.358964 (E_RNA) where: Base-Base interactions energy: -581.880 where: short stacking energy: -242.982 Base-Backbone interact. energy: -0.506 local terms energy: -253.973443 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -822.577277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.577277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.265406 (E_RNA) where: Base-Base interactions energy: -575.448 where: short stacking energy: -242.350 Base-Backbone interact. energy: -1.169 local terms energy: -246.648077 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -64.901 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -803.781196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.781196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.524423 (E_RNA) where: Base-Base interactions energy: -563.877 where: short stacking energy: -230.012 Base-Backbone interact. energy: -1.092 local terms energy: -240.555565 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -779.713122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.713122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.757834 (E_RNA) where: Base-Base interactions energy: -545.583 where: short stacking energy: -224.439 Base-Backbone interact. energy: -0.783 local terms energy: -234.391844 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -724.866642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.756989 (E_RNA) where: Base-Base interactions energy: -482.157 where: short stacking energy: -195.129 Base-Backbone interact. energy: -0.116 local terms energy: -243.483735 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -734.733063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.733063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.738502 (E_RNA) where: Base-Base interactions energy: -519.641 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.466 local terms energy: -215.631254 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -59.792 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -678.321896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.321896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.354547 (E_RNA) where: Base-Base interactions energy: -490.231 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.833 local terms energy: -188.290309 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -662.337421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.337421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363016 (E_RNA) where: Base-Base interactions energy: -477.075 where: short stacking energy: -185.339 Base-Backbone interact. energy: 8.296 local terms energy: -194.583902 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -57.555 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -873.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.751275 (E_RNA) where: Base-Base interactions energy: -591.286 where: short stacking energy: -262.707 Base-Backbone interact. energy: 0.197 local terms energy: -282.661368 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -854.764346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.764346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.315209 (E_RNA) where: Base-Base interactions energy: -600.376 where: short stacking energy: -256.004 Base-Backbone interact. energy: -1.941 local terms energy: -252.997987 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -68.533 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -845.470259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.470259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.330395 (E_RNA) where: Base-Base interactions energy: -583.346 where: short stacking energy: -242.523 Base-Backbone interact. energy: -1.013 local terms energy: -261.970754 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -71.312 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -824.616980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.616980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139466 (E_RNA) where: Base-Base interactions energy: -565.571 where: short stacking energy: -233.376 Base-Backbone interact. energy: -0.253 local terms energy: -259.315934 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -795.625347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.625347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.063938 (E_RNA) where: Base-Base interactions energy: -551.960 where: short stacking energy: -216.632 Base-Backbone interact. energy: -0.429 local terms energy: -243.675679 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -60.239 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -809.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.591882 (E_RNA) where: Base-Base interactions energy: -556.121 where: short stacking energy: -227.819 Base-Backbone interact. energy: 0.677 local terms energy: -255.147959 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -63.212 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -741.574176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.612358 (E_RNA) where: Base-Base interactions energy: -505.822 where: short stacking energy: -207.558 Base-Backbone interact. energy: 0.039 local terms energy: -236.829034 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -59.259 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -710.675658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.675658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.116467 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -188.208 Base-Backbone interact. energy: 1.418 local terms energy: -222.262500 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -682.304241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639287 (E_RNA) where: Base-Base interactions energy: -485.466 where: short stacking energy: -182.590 Base-Backbone interact. energy: -1.482 local terms energy: -197.690617 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -660.315054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.315054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.287072 (E_RNA) where: Base-Base interactions energy: -457.434 where: short stacking energy: -169.499 Base-Backbone interact. energy: 0.159 local terms energy: -204.012785 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -882.729761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.288377 (E_RNA) where: Base-Base interactions energy: -596.451 where: short stacking energy: -264.203 Base-Backbone interact. energy: -0.273 local terms energy: -287.564870 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -77.271 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -860.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.986253 (E_RNA) where: Base-Base interactions energy: -582.106 where: short stacking energy: -247.527 Base-Backbone interact. energy: -1.081 local terms energy: -277.799075 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -850.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.167036 (E_RNA) where: Base-Base interactions energy: -574.470 where: short stacking energy: -231.502 Base-Backbone interact. energy: -0.473 local terms energy: -277.223846 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -72.810 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -832.946064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.946064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.672004 (E_RNA) where: Base-Base interactions energy: -596.817 where: short stacking energy: -255.384 Base-Backbone interact. energy: -1.141 local terms energy: -235.713937 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -72.937 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -789.360262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.360262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.184849 (E_RNA) where: Base-Base interactions energy: -538.132 where: short stacking energy: -218.190 Base-Backbone interact. energy: -1.115 local terms energy: -250.938178 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -68.760 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -765.411310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.411310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.848356 (E_RNA) where: Base-Base interactions energy: -546.677 where: short stacking energy: -235.541 Base-Backbone interact. energy: -0.051 local terms energy: -219.120920 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -768.762128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.512745 (E_RNA) where: Base-Base interactions energy: -535.312 where: short stacking energy: -220.138 Base-Backbone interact. energy: -1.893 local terms energy: -232.307477 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -63.104 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -703.897392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.897392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.387191 (E_RNA) where: Base-Base interactions energy: -495.102 where: short stacking energy: -188.397 Base-Backbone interact. energy: 1.364 local terms energy: -210.649003 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -696.623549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.623549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.196937 (E_RNA) where: Base-Base interactions energy: -495.191 where: short stacking energy: -180.054 Base-Backbone interact. energy: -2.074 local terms energy: -200.932042 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -54.649 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -675.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.474460 (E_RNA) where: Base-Base interactions energy: -459.505 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.258 local terms energy: -220.710866 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -894.696954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.696954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.956825 (E_RNA) where: Base-Base interactions energy: -604.384 where: short stacking energy: -263.780 Base-Backbone interact. energy: -0.369 local terms energy: -290.203592 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -849.539014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.539014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.349143 (E_RNA) where: Base-Base interactions energy: -576.488 where: short stacking energy: -244.922 Base-Backbone interact. energy: -0.796 local terms energy: -273.065066 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -74.068 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -850.923271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.923271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.723243 (E_RNA) where: Base-Base interactions energy: -584.011 where: short stacking energy: -241.788 Base-Backbone interact. energy: 2.483 local terms energy: -270.195262 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -70.714 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -822.226913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.226913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.950430 (E_RNA) where: Base-Base interactions energy: -575.536 where: short stacking energy: -227.125 Base-Backbone interact. energy: 0.630 local terms energy: -248.044488 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -64.404 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -788.706955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.706955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.516642 (E_RNA) where: Base-Base interactions energy: -554.162 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.728 local terms energy: -234.626609 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -64.896 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: 388 Temperature: 1.150000 Total energy: -744.543035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.543035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.198799 (E_RNA) where: Base-Base interactions energy: -515.546 where: short stacking energy: -191.622 Base-Backbone interact. energy: -0.365 local terms energy: -229.288241 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -759.645121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.369007 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -218.780 Base-Backbone interact. energy: -0.259 local terms energy: -219.747160 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -706.649982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.649982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.553274 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -182.304 Base-Backbone interact. energy: 0.682 local terms energy: -207.095004 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -670.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.261336 (E_RNA) where: Base-Base interactions energy: -488.485 where: short stacking energy: -181.463 Base-Backbone interact. energy: -0.953 local terms energy: -181.822996 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -45.143 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -668.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.915252 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -189.993 Base-Backbone interact. energy: -1.004 local terms energy: -184.607469 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.228 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -874.359364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.359364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.168617 (E_RNA) where: Base-Base interactions energy: -599.795 where: short stacking energy: -259.427 Base-Backbone interact. energy: -0.902 local terms energy: -274.471799 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -77.046 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -857.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.433041 (E_RNA) where: Base-Base interactions energy: -593.253 where: short stacking energy: -239.117 Base-Backbone interact. energy: -0.371 local terms energy: -264.809348 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -67.841 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -836.792765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.487308 (E_RNA) where: Base-Base interactions energy: -581.573 where: short stacking energy: -243.320 Base-Backbone interact. energy: -2.038 local terms energy: -254.876360 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -70.397 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -820.364688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687903 (E_RNA) where: Base-Base interactions energy: -565.316 where: short stacking energy: -239.696 Base-Backbone interact. energy: 1.098 local terms energy: -257.470157 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -70.635 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -814.925028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.925028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.912957 (E_RNA) where: Base-Base interactions energy: -568.551 where: short stacking energy: -218.568 Base-Backbone interact. energy: -0.685 local terms energy: -246.677068 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -73.778 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -752.970510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.970510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.850309 (E_RNA) where: Base-Base interactions energy: -526.222 where: short stacking energy: -209.167 Base-Backbone interact. energy: 0.433 local terms energy: -229.061531 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -53.561 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -753.549587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.549587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.483929 (E_RNA) where: Base-Base interactions energy: -525.832 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.341 local terms energy: -228.537865 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -716.435237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.435237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.227885 (E_RNA) where: Base-Base interactions energy: -512.019 where: short stacking energy: -201.259 Base-Backbone interact. energy: -0.427 local terms energy: -204.781931 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -706.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.006504 (E_RNA) where: Base-Base interactions energy: -511.164 where: short stacking energy: -196.188 Base-Backbone interact. energy: 0.561 local terms energy: -198.403460 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -52.611 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -638.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.852624 (E_RNA) where: Base-Base interactions energy: -460.647 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.630 local terms energy: -181.575363 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -880.899548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.899548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.656086 (E_RNA) where: Base-Base interactions energy: -602.186 where: short stacking energy: -246.607 Base-Backbone interact. energy: -0.275 local terms energy: -280.195057 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -76.708 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -879.810543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.810543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.620077 (E_RNA) where: Base-Base interactions energy: -592.259 where: short stacking energy: -245.611 Base-Backbone interact. energy: -0.902 local terms energy: -287.459383 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -73.956 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -834.460546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.460546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.333391 (E_RNA) where: Base-Base interactions energy: -572.373 where: short stacking energy: -242.270 Base-Backbone interact. energy: -1.251 local terms energy: -261.708711 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -70.550 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -813.729437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.729437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.038813 (E_RNA) where: Base-Base interactions energy: -564.759 where: short stacking energy: -227.497 Base-Backbone interact. energy: -1.331 local terms energy: -248.948236 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -63.957 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -796.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.626361 (E_RNA) where: Base-Base interactions energy: -545.860 where: short stacking energy: -231.165 Base-Backbone interact. energy: -0.968 local terms energy: -250.797631 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -63.959 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -737.013886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.013886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.394868 (E_RNA) where: Base-Base interactions energy: -520.944 where: short stacking energy: -214.417 Base-Backbone interact. energy: -0.246 local terms energy: -217.204284 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -767.006989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.006989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.618122 (E_RNA) where: Base-Base interactions energy: -522.241 where: short stacking energy: -210.011 Base-Backbone interact. energy: -0.399 local terms energy: -244.978908 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -702.444626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.444626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.163200 (E_RNA) where: Base-Base interactions energy: -502.115 where: short stacking energy: -200.785 Base-Backbone interact. energy: 0.146 local terms energy: -201.194408 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -48.154 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -683.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.179565 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -170.157 Base-Backbone interact. energy: 2.869 local terms energy: -223.639844 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -696.172995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.848795 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.962 local terms energy: -204.955250 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -51.193 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -878.097852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.097852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.665708 (E_RNA) where: Base-Base interactions energy: -603.319 where: short stacking energy: -263.703 Base-Backbone interact. energy: -0.257 local terms energy: -276.089245 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -878.350393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.642735 (E_RNA) where: Base-Base interactions energy: -604.408 where: short stacking energy: -268.682 Base-Backbone interact. energy: -1.042 local terms energy: -273.192615 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -846.546790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.753479 (E_RNA) where: Base-Base interactions energy: -575.422 where: short stacking energy: -239.403 Base-Backbone interact. energy: -0.731 local terms energy: -271.600618 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -77.155 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -801.468686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.468686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.369901 (E_RNA) where: Base-Base interactions energy: -547.844 where: short stacking energy: -226.748 Base-Backbone interact. energy: 0.204 local terms energy: -254.730551 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -67.934 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -793.351094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.351094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.482010 (E_RNA) where: Base-Base interactions energy: -541.880 where: short stacking energy: -214.667 Base-Backbone interact. energy: -0.042 local terms energy: -252.559662 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -57.874 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -773.203506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.203506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.849845 (E_RNA) where: Base-Base interactions energy: -547.957 where: short stacking energy: -222.355 Base-Backbone interact. energy: -0.839 local terms energy: -225.054196 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -67.870 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -714.426615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.621680 (E_RNA) where: Base-Base interactions energy: -497.615 where: short stacking energy: -195.110 Base-Backbone interact. energy: 0.512 local terms energy: -218.517958 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -49.034 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -670.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.633537 (E_RNA) where: Base-Base interactions energy: -480.184 where: short stacking energy: -191.594 Base-Backbone interact. energy: 0.525 local terms energy: -191.637450 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -675.031473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.031473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.854512 (E_RNA) where: Base-Base interactions energy: -470.428 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.530 local terms energy: -204.896846 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -45.329 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -700.335233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.931053 (E_RNA) where: Base-Base interactions energy: -514.457 where: short stacking energy: -193.478 Base-Backbone interact. energy: -0.909 local terms energy: -186.565259 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.991 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -881.101943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.101943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.680260 (E_RNA) where: Base-Base interactions energy: -614.482 where: short stacking energy: -261.280 Base-Backbone interact. energy: -0.274 local terms energy: -267.924948 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -72.578 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -862.453270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.453270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.290641 (E_RNA) where: Base-Base interactions energy: -590.112 where: short stacking energy: -250.685 Base-Backbone interact. energy: -0.293 local terms energy: -272.885016 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -74.925 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -830.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.312521 (E_RNA) where: Base-Base interactions energy: -578.831 where: short stacking energy: -237.989 Base-Backbone interact. energy: -1.914 local terms energy: -250.567082 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -803.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.261570 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -223.390 Base-Backbone interact. energy: 0.446 local terms energy: -257.524077 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -63.912 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -784.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.119562 (E_RNA) where: Base-Base interactions energy: -538.709 where: short stacking energy: -224.302 Base-Backbone interact. energy: -1.844 local terms energy: -244.565615 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -63.675 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -780.232962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.232962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.986378 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -218.699 Base-Backbone interact. energy: -0.602 local terms energy: -228.171282 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -60.933 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -721.751082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.751082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.601626 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -191.322 Base-Backbone interact. energy: -1.042 local terms energy: -231.889792 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -53.588 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -685.098100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.098100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.177868 (E_RNA) where: Base-Base interactions energy: -467.064 where: short stacking energy: -183.022 Base-Backbone interact. energy: -1.115 local terms energy: -219.999558 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -679.162825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.162825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.220777 (E_RNA) where: Base-Base interactions energy: -494.459 where: short stacking energy: -194.129 Base-Backbone interact. energy: 1.332 local terms energy: -187.093692 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -47.041 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -653.337420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.337420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.336485 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.462 local terms energy: -173.649934 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.618 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -893.801334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.801334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.090053 (E_RNA) where: Base-Base interactions energy: -604.795 where: short stacking energy: -256.187 Base-Backbone interact. energy: -0.895 local terms energy: -289.399376 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -75.801 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -845.294020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.294020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.980009 (E_RNA) where: Base-Base interactions energy: -570.482 where: short stacking energy: -236.882 Base-Backbone interact. energy: -0.703 local terms energy: -274.794322 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -72.262 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -852.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.643492 (E_RNA) where: Base-Base interactions energy: -586.231 where: short stacking energy: -237.894 Base-Backbone interact. energy: -0.918 local terms energy: -267.495132 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -809.661410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.661410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.452395 (E_RNA) where: Base-Base interactions energy: -567.092 where: short stacking energy: -237.444 Base-Backbone interact. energy: -0.465 local terms energy: -242.895477 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -67.304 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -807.881747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.286371 (E_RNA) where: Base-Base interactions energy: -556.771 where: short stacking energy: -226.934 Base-Backbone interact. energy: -0.748 local terms energy: -250.767361 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -63.239 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: 393 Temperature: 1.150000 Total energy: -756.126722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.126722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.851464 (E_RNA) where: Base-Base interactions energy: -533.981 where: short stacking energy: -225.966 Base-Backbone interact. energy: -1.269 local terms energy: -221.601767 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -57.981 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -730.682653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.682653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.312659 (E_RNA) where: Base-Base interactions energy: -507.692 where: short stacking energy: -199.319 Base-Backbone interact. energy: -0.700 local terms energy: -224.920960 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -51.838 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -715.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.090116 (E_RNA) where: Base-Base interactions energy: -492.152 where: short stacking energy: -194.309 Base-Backbone interact. energy: -0.816 local terms energy: -226.122775 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 3.315 (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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -665.924667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.924667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.495865 (E_RNA) where: Base-Base interactions energy: -463.872 where: short stacking energy: -184.930 Base-Backbone interact. energy: -0.872 local terms energy: -202.751661 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.208 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -663.290080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.290080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.176440 (E_RNA) where: Base-Base interactions energy: -466.752 where: short stacking energy: -182.438 Base-Backbone interact. energy: -0.628 local terms energy: -196.796454 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -899.103181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.103181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.764954 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -255.046 Base-Backbone interact. energy: -1.047 local terms energy: -291.408003 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -76.089 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -836.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.763823 (E_RNA) where: Base-Base interactions energy: -579.443 where: short stacking energy: -239.567 Base-Backbone interact. energy: 0.181 local terms energy: -258.501532 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -67.022 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -817.475635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.475635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.121932 (E_RNA) where: Base-Base interactions energy: -560.616 where: short stacking energy: -237.438 Base-Backbone interact. energy: 0.963 local terms energy: -258.468606 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -68.006 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -816.962263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.962263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.841918 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -230.267 Base-Backbone interact. energy: -0.287 local terms energy: -251.209493 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -63.382 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -813.845657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.845657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.671417 (E_RNA) where: Base-Base interactions energy: -564.861 where: short stacking energy: -245.766 Base-Backbone interact. energy: -0.401 local terms energy: -250.409032 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 1.826 (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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -762.923068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.923068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.906830 (E_RNA) where: Base-Base interactions energy: -519.686 where: short stacking energy: -223.259 Base-Backbone interact. energy: -0.174 local terms energy: -245.046943 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.984 (S_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: 394 Temperature: 1.200000 Total energy: -741.872833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.872833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.963202 (E_RNA) where: Base-Base interactions energy: -516.562 where: short stacking energy: -205.992 Base-Backbone interact. energy: -0.569 local terms energy: -225.831758 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -710.269896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.269896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.206705 (E_RNA) where: Base-Base interactions energy: -497.323 where: short stacking energy: -189.749 Base-Backbone interact. energy: 0.024 local terms energy: -214.907898 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -54.487 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -666.345863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.345863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.571597 (E_RNA) where: Base-Base interactions energy: -467.649 where: short stacking energy: -185.674 Base-Backbone interact. energy: 2.416 local terms energy: -202.339014 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -45.744 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -663.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.785905 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -173.076 Base-Backbone interact. energy: 0.145 local terms energy: -195.475609 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. 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: -887.155993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.155993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.886015 (E_RNA) where: Base-Base interactions energy: -613.891 where: short stacking energy: -261.863 Base-Backbone interact. energy: -0.365 local terms energy: -273.630315 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -73.273 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -849.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.788285 (E_RNA) where: Base-Base interactions energy: -595.909 where: short stacking energy: -245.177 Base-Backbone interact. energy: -0.349 local terms energy: -254.530343 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -74.072 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -815.754764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.754764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.233242 (E_RNA) where: Base-Base interactions energy: -568.400 where: short stacking energy: -216.183 Base-Backbone interact. energy: -1.552 local terms energy: -246.281667 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -842.950658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.950658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.442181 (E_RNA) where: Base-Base interactions energy: -580.054 where: short stacking energy: -235.946 Base-Backbone interact. energy: 0.109 local terms energy: -263.496574 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -795.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.072323 (E_RNA) where: Base-Base interactions energy: -558.163 where: short stacking energy: -222.058 Base-Backbone interact. energy: -0.310 local terms energy: -237.599519 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -61.553 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -743.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.981031 (E_RNA) where: Base-Base interactions energy: -514.364 where: short stacking energy: -207.366 Base-Backbone interact. energy: -0.518 local terms energy: -229.099062 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -54.152 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -739.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.298862 (E_RNA) where: Base-Base interactions energy: -512.306 where: short stacking energy: -205.612 Base-Backbone interact. energy: -0.595 local terms energy: -227.397330 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -728.095547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.095547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.141542 (E_RNA) where: Base-Base interactions energy: -504.767 where: short stacking energy: -197.354 Base-Backbone interact. energy: 1.071 local terms energy: -225.445911 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 1.046 (S_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: 395 Temperature: 1.300000 Total energy: -652.820729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.820729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.561846 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -178.021 Base-Backbone interact. energy: 0.277 local terms energy: -192.443777 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -666.314322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.314322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.237758 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -181.771 Base-Backbone interact. energy: -0.784 local terms energy: -197.640121 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -873.303465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.303465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.961237 (E_RNA) where: Base-Base interactions energy: -607.151 where: short stacking energy: -244.101 Base-Backbone interact. energy: -1.110 local terms energy: -265.700080 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -863.253823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.668034 (E_RNA) where: Base-Base interactions energy: -589.896 where: short stacking energy: -248.658 Base-Backbone interact. energy: -1.021 local terms energy: -272.751417 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -876.516822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.516822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.611458 (E_RNA) where: Base-Base interactions energy: -596.235 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.327 local terms energy: -281.049971 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -798.707398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.148462 (E_RNA) where: Base-Base interactions energy: -549.318 where: short stacking energy: -212.806 Base-Backbone interact. energy: -0.966 local terms energy: -248.864278 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -63.828 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -765.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.945003 (E_RNA) where: Base-Base interactions energy: -525.346 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.375 local terms energy: -241.224605 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -53.655 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -765.074619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.074619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.343776 (E_RNA) where: Base-Base interactions energy: -531.691 where: short stacking energy: -217.164 Base-Backbone interact. energy: -0.750 local terms energy: -233.902842 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -54.907 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -779.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.587146 (E_RNA) where: Base-Base interactions energy: -541.728 where: short stacking energy: -217.775 Base-Backbone interact. energy: 0.041 local terms energy: -238.899740 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -716.926169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.926169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.430335 (E_RNA) where: Base-Base interactions energy: -504.336 where: short stacking energy: -198.871 Base-Backbone interact. energy: 1.750 local terms energy: -214.844310 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -51.224 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -675.446444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.446444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.557111 (E_RNA) where: Base-Base interactions energy: -469.888 where: short stacking energy: -192.914 Base-Backbone interact. energy: 0.589 local terms energy: -209.258139 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -668.308903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.308903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.466010 (E_RNA) where: Base-Base interactions energy: -455.805 where: short stacking energy: -188.817 Base-Backbone interact. energy: 0.683 local terms energy: -214.343587 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -889.107359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.107359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.935243 (E_RNA) where: Base-Base interactions energy: -596.467 where: short stacking energy: -258.776 Base-Backbone interact. energy: -0.187 local terms energy: -293.281997 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -71.417 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -854.461639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.461639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.085602 (E_RNA) where: Base-Base interactions energy: -589.811 where: short stacking energy: -242.982 Base-Backbone interact. energy: -0.049 local terms energy: -265.225192 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -68.040 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -855.425996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.425996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.408741 (E_RNA) where: Base-Base interactions energy: -587.773 where: short stacking energy: -240.433 Base-Backbone interact. energy: -1.106 local terms energy: -267.529240 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -79.635 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -796.627404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.627404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.764085 (E_RNA) where: Base-Base interactions energy: -539.522 where: short stacking energy: -218.468 Base-Backbone interact. energy: -0.575 local terms energy: -258.667646 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -64.600 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -759.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.123555 (E_RNA) where: Base-Base interactions energy: -536.601 where: short stacking energy: -197.356 Base-Backbone interact. energy: -1.371 local terms energy: -222.151320 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -756.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.352426 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -208.774 Base-Backbone interact. energy: -0.229 local terms energy: -235.893909 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -60.758 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -765.600613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.600613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.805063 (E_RNA) where: Base-Base interactions energy: -530.202 where: short stacking energy: -208.978 Base-Backbone interact. energy: 0.137 local terms energy: -236.739779 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -59.644 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -712.758009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.758009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.006745 (E_RNA) where: Base-Base interactions energy: -483.967 where: short stacking energy: -194.159 Base-Backbone interact. energy: -0.400 local terms energy: -229.638934 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -56.989 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -679.805195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.805195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.289728 (E_RNA) where: Base-Base interactions energy: -490.945 where: short stacking energy: -192.404 Base-Backbone interact. energy: -0.601 local terms energy: -189.744064 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.858 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: 397 Temperature: 1.350000 Total energy: -691.893443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.893443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.664055 (E_RNA) where: Base-Base interactions energy: -475.617 where: short stacking energy: -182.984 Base-Backbone interact. energy: -1.960 local terms energy: -215.087310 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -875.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.467137 (E_RNA) where: Base-Base interactions energy: -585.414 where: short stacking energy: -242.060 Base-Backbone interact. energy: -0.109 local terms energy: -290.944660 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -75.267 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -862.615518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.615518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.095454 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -255.060 Base-Backbone interact. energy: -0.364 local terms energy: -263.387445 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -75.857 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -865.638865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.638865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.920809 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -261.508 Base-Backbone interact. energy: -1.528 local terms energy: -278.109873 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -809.016424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.016424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.865918 (E_RNA) where: Base-Base interactions energy: -570.791 where: short stacking energy: -229.518 Base-Backbone interact. energy: 0.094 local terms energy: -239.168561 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -66.116 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -789.880696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.880696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.939348 (E_RNA) where: Base-Base interactions energy: -539.858 where: short stacking energy: -231.650 Base-Backbone interact. energy: -0.730 local terms energy: -250.352117 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -70.766 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -767.372174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.372174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.859557 (E_RNA) where: Base-Base interactions energy: -526.355 where: short stacking energy: -209.813 Base-Backbone interact. energy: -0.810 local terms energy: -240.694119 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -754.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.098749 (E_RNA) where: Base-Base interactions energy: -532.466 where: short stacking energy: -214.590 Base-Backbone interact. energy: -0.320 local terms energy: -223.312905 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -64.870 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -727.139421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.139421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.567924 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -210.477 Base-Backbone interact. energy: -0.197 local terms energy: -233.346553 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -70.544 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -711.368337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.368337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.028844 (E_RNA) where: Base-Base interactions energy: -511.112 where: short stacking energy: -200.124 Base-Backbone interact. energy: -0.168 local terms energy: -200.749567 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -57.453 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -667.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.916503 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -176.893 Base-Backbone interact. energy: 3.096 local terms energy: -196.136350 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. 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: -881.371289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.371289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.277071 (E_RNA) where: Base-Base interactions energy: -607.689 where: short stacking energy: -267.737 Base-Backbone interact. energy: -0.776 local terms energy: -275.812079 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -866.254274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.254274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.321308 (E_RNA) where: Base-Base interactions energy: -592.349 where: short stacking energy: -244.204 Base-Backbone interact. energy: 0.187 local terms energy: -275.159611 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -860.466662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.466662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.613901 (E_RNA) where: Base-Base interactions energy: -590.396 where: short stacking energy: -248.676 Base-Backbone interact. energy: -1.323 local terms energy: -270.894326 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -72.784 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -813.460445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.460445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.426162 (E_RNA) where: Base-Base interactions energy: -560.654 where: short stacking energy: -226.460 Base-Backbone interact. energy: -0.263 local terms energy: -253.509245 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -71.809 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -794.780688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.780688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.374967 (E_RNA) where: Base-Base interactions energy: -549.718 where: short stacking energy: -227.726 Base-Backbone interact. energy: -0.553 local terms energy: -245.103812 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -775.978226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.978226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.327153 (E_RNA) where: Base-Base interactions energy: -541.130 where: short stacking energy: -212.810 Base-Backbone interact. energy: -0.923 local terms energy: -235.274289 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -738.724517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.724517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.293089 (E_RNA) where: Base-Base interactions energy: -500.163 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.782 local terms energy: -239.347206 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -58.385 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -716.099913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.876762 (E_RNA) where: Base-Base interactions energy: -488.394 where: short stacking energy: -198.998 Base-Backbone interact. energy: -0.791 local terms energy: -228.692065 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 1.777 (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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -696.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.326551 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.890 local terms energy: -217.707674 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -676.922906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.922906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.229743 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -190.880 Base-Backbone interact. energy: -0.609 local terms energy: -203.886372 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -860.719668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.719668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.638887 (E_RNA) where: Base-Base interactions energy: -599.412 where: short stacking energy: -242.256 Base-Backbone interact. energy: 0.037 local terms energy: -262.263497 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -67.984 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: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -864.191457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.191457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.676379 (E_RNA) where: Base-Base interactions energy: -586.847 where: short stacking energy: -245.772 Base-Backbone interact. energy: -0.541 local terms energy: -279.288014 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -869.915943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.540000 (E_RNA) where: Base-Base interactions energy: -604.429 where: short stacking energy: -266.393 Base-Backbone interact. energy: 2.848 local terms energy: -271.776554 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -805.002257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.002257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.604361 (E_RNA) where: Base-Base interactions energy: -568.147 where: short stacking energy: -238.899 Base-Backbone interact. energy: -0.197 local terms energy: -237.260607 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -801.943486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.943486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.317589 (E_RNA) where: Base-Base interactions energy: -549.274 where: short stacking energy: -229.106 Base-Backbone interact. energy: -0.179 local terms energy: -252.864873 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -62.730 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -764.384753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.384753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.180758 (E_RNA) where: Base-Base interactions energy: -524.510 where: short stacking energy: -207.153 Base-Backbone interact. energy: 0.845 local terms energy: -241.515998 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -758.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.423562 (E_RNA) where: Base-Base interactions energy: -527.699 where: short stacking energy: -228.904 Base-Backbone interact. energy: -0.979 local terms energy: -230.745204 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -72.391 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -747.402741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.402741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.395007 (E_RNA) where: Base-Base interactions energy: -538.720 where: short stacking energy: -206.268 Base-Backbone interact. energy: 1.573 local terms energy: -211.247495 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -60.879 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -694.633854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.633854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.304187 (E_RNA) where: Base-Base interactions energy: -490.460 where: short stacking energy: -209.816 Base-Backbone interact. energy: -1.382 local terms energy: -204.462002 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -59.712 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -637.963296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.963296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.025794 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -166.890 Base-Backbone interact. energy: -1.027 local terms energy: -184.788927 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -42.953 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -888.546780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.546780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.271970 (E_RNA) where: Base-Base interactions energy: -619.463 where: short stacking energy: -255.864 Base-Backbone interact. energy: -0.911 local terms energy: -268.900646 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -865.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.103060 (E_RNA) where: Base-Base interactions energy: -604.734 where: short stacking energy: -252.305 Base-Backbone interact. energy: -0.845 local terms energy: -261.523878 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -76.435 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -847.561214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.561214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.351800 (E_RNA) where: Base-Base interactions energy: -590.028 where: short stacking energy: -257.268 Base-Backbone interact. energy: -1.442 local terms energy: -256.882186 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -71.678 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -795.871285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.871285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.202909 (E_RNA) where: Base-Base interactions energy: -555.824 where: short stacking energy: -221.418 Base-Backbone interact. energy: -1.290 local terms energy: -239.088967 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -62.284 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -810.820095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.820095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.221107 (E_RNA) where: Base-Base interactions energy: -554.752 where: short stacking energy: -222.697 Base-Backbone interact. energy: -0.465 local terms energy: -256.004436 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -789.965719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.965719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.459714 (E_RNA) where: Base-Base interactions energy: -549.042 where: short stacking energy: -226.780 Base-Backbone interact. energy: 1.778 local terms energy: -243.195990 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -748.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.824945 (E_RNA) where: Base-Base interactions energy: -516.934 where: short stacking energy: -206.187 Base-Backbone interact. energy: -1.239 local terms energy: -231.651454 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -58.382 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -735.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.451322 (E_RNA) where: Base-Base interactions energy: -503.206 where: short stacking energy: -199.525 Base-Backbone interact. energy: -0.255 local terms energy: -232.990877 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -704.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.135018 (E_RNA) where: Base-Base interactions energy: -490.787 where: short stacking energy: -187.089 Base-Backbone interact. energy: -0.945 local terms energy: -214.403756 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 1.280 (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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -654.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.225257 (E_RNA) where: Base-Base interactions energy: -460.872 where: short stacking energy: -186.843 Base-Backbone interact. energy: -0.760 local terms energy: -195.593824 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -53.929 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -876.422686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.422686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.508298 (E_RNA) where: Base-Base interactions energy: -602.088 where: short stacking energy: -237.228 Base-Backbone interact. energy: -0.961 local terms energy: -275.458698 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -71.599 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -856.433903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.433903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.480289 (E_RNA) where: Base-Base interactions energy: -587.544 where: short stacking energy: -253.214 Base-Backbone interact. energy: -0.231 local terms energy: -269.705530 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -816.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.736194 (E_RNA) where: Base-Base interactions energy: -562.991 where: short stacking energy: -237.672 Base-Backbone interact. energy: 0.632 local terms energy: -255.377348 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -69.670 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -824.097345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.097345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.215297 (E_RNA) where: Base-Base interactions energy: -566.236 where: short stacking energy: -237.406 Base-Backbone interact. energy: 0.073 local terms energy: -259.052087 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -74.639 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -797.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.521188 (E_RNA) where: Base-Base interactions energy: -546.975 where: short stacking energy: -222.711 Base-Backbone interact. energy: 2.314 local terms energy: -252.860035 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -783.368769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.368769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.078729 (E_RNA) where: Base-Base interactions energy: -544.099 where: short stacking energy: -225.685 Base-Backbone interact. energy: -0.236 local terms energy: -239.743811 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -769.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.817403 (E_RNA) where: Base-Base interactions energy: -513.875 where: short stacking energy: -195.572 Base-Backbone interact. energy: 1.583 local terms energy: -258.524836 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -67.505 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -709.413188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.413188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.614044 (E_RNA) where: Base-Base interactions energy: -493.554 where: short stacking energy: -194.273 Base-Backbone interact. energy: 0.564 local terms energy: -218.624045 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -61.687 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -694.601439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.601439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.114657 (E_RNA) where: Base-Base interactions energy: -505.679 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.366 local terms energy: -189.070213 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -642.583642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.583642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.903272 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -178.774 Base-Backbone interact. energy: -1.952 local terms energy: -197.925463 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -44.452 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -876.753850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.753850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.845238 (E_RNA) where: Base-Base interactions energy: -593.691 where: short stacking energy: -256.717 Base-Backbone interact. energy: 1.332 local terms energy: -285.486427 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -78.066 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -866.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.240449 (E_RNA) where: Base-Base interactions energy: -585.887 where: short stacking energy: -249.447 Base-Backbone interact. energy: -1.461 local terms energy: -279.892275 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -827.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.275436 (E_RNA) where: Base-Base interactions energy: -567.059 where: short stacking energy: -226.650 Base-Backbone interact. energy: -1.872 local terms energy: -259.343880 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -69.284 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: 403 Temperature: 1.050000 Total energy: -820.367253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.367253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.692093 (E_RNA) where: Base-Base interactions energy: -566.895 where: short stacking energy: -228.959 Base-Backbone interact. energy: 0.774 local terms energy: -254.570903 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -804.416323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.416323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190160 (E_RNA) where: Base-Base interactions energy: -547.137 where: short stacking energy: -226.367 Base-Backbone interact. energy: -0.399 local terms energy: -258.653192 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -61.823 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -776.132565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.132565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.916420 (E_RNA) where: Base-Base interactions energy: -532.406 where: short stacking energy: -206.069 Base-Backbone interact. energy: 1.775 local terms energy: -246.285344 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -64.647 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -763.786578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.786578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.303405 (E_RNA) where: Base-Base interactions energy: -537.564 where: short stacking energy: -208.175 Base-Backbone interact. energy: -0.999 local terms energy: -225.740194 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -682.243632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.243632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.672426 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -181.573 Base-Backbone interact. energy: -1.950 local terms energy: -220.761423 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.094 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -681.519834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.519834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.779470 (E_RNA) where: Base-Base interactions energy: -469.587 where: short stacking energy: -187.761 Base-Backbone interact. energy: -0.742 local terms energy: -212.450616 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -54.502 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -645.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.355522 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -177.744 Base-Backbone interact. energy: 0.146 local terms energy: -205.929437 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -879.719904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.719904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.216939 (E_RNA) where: Base-Base interactions energy: -603.791 where: short stacking energy: -239.468 Base-Backbone interact. energy: -0.274 local terms energy: -276.151975 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -843.213097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.213097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.109978 (E_RNA) where: Base-Base interactions energy: -584.279 where: short stacking energy: -233.985 Base-Backbone interact. energy: 0.554 local terms energy: -261.384999 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -69.405 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -820.201923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.201923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.724185 (E_RNA) where: Base-Base interactions energy: -562.710 where: short stacking energy: -243.903 Base-Backbone interact. energy: 0.104 local terms energy: -258.118534 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -67.735 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -820.138817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.138817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.160174 (E_RNA) where: Base-Base interactions energy: -552.112 where: short stacking energy: -230.123 Base-Backbone interact. energy: -2.284 local terms energy: -266.764059 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -801.893174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.893174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.270135 (E_RNA) where: Base-Base interactions energy: -552.276 where: short stacking energy: -226.098 Base-Backbone interact. energy: -0.810 local terms energy: -250.183945 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -63.653 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -757.871996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.871996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.927344 (E_RNA) where: Base-Base interactions energy: -534.866 where: short stacking energy: -218.284 Base-Backbone interact. energy: 2.017 local terms energy: -226.079100 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -743.684252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.684252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.888081 (E_RNA) where: Base-Base interactions energy: -521.860 where: short stacking energy: -207.544 Base-Backbone interact. energy: 1.334 local terms energy: -223.362318 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -736.200272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.200272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.489220 (E_RNA) where: Base-Base interactions energy: -518.220 where: short stacking energy: -207.179 Base-Backbone interact. energy: 0.577 local terms energy: -219.845811 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -58.938 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -704.624226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.495366 (E_RNA) where: Base-Base interactions energy: -486.936 where: short stacking energy: -202.316 Base-Backbone interact. energy: -0.561 local terms energy: -217.997985 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -60.694 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -629.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.746897 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -178.375 Base-Backbone interact. energy: 4.625 local terms energy: -194.454802 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -885.306048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.306048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.121532 (E_RNA) where: Base-Base interactions energy: -600.911 where: short stacking energy: -261.926 Base-Backbone interact. energy: -1.160 local terms energy: -284.050510 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -79.935 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -837.277098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.277098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.580415 (E_RNA) where: Base-Base interactions energy: -572.473 where: short stacking energy: -236.610 Base-Backbone interact. energy: -2.378 local terms energy: -262.729023 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -854.439410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.439410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.127311 (E_RNA) where: Base-Base interactions energy: -593.451 where: short stacking energy: -248.857 Base-Backbone interact. energy: -0.157 local terms energy: -262.519270 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -821.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.398520 (E_RNA) where: Base-Base interactions energy: -560.946 where: short stacking energy: -222.478 Base-Backbone interact. energy: -0.246 local terms energy: -261.205987 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -66.484 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -808.878984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.878984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.505235 (E_RNA) where: Base-Base interactions energy: -565.019 where: short stacking energy: -224.407 Base-Backbone interact. energy: -0.377 local terms energy: -244.109345 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -67.329 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -802.052501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.052501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.929932 (E_RNA) where: Base-Base interactions energy: -562.273 where: short stacking energy: -223.675 Base-Backbone interact. energy: -0.624 local terms energy: -240.032915 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -66.614 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -776.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.023257 (E_RNA) where: Base-Base interactions energy: -538.826 where: short stacking energy: -211.560 Base-Backbone interact. energy: 0.498 local terms energy: -238.694864 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -719.251818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.251818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.501813 (E_RNA) where: Base-Base interactions energy: -508.705 where: short stacking energy: -202.196 Base-Backbone interact. energy: -1.128 local terms energy: -214.906404 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -695.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.482631 (E_RNA) where: Base-Base interactions energy: -487.185 where: short stacking energy: -180.607 Base-Backbone interact. energy: -0.909 local terms energy: -208.388961 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -41.862 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -619.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.277202 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -158.465 Base-Backbone interact. energy: 0.088 local terms energy: -201.399564 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -877.937034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.937034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.699661 (E_RNA) where: Base-Base interactions energy: -596.450 where: short stacking energy: -254.808 Base-Backbone interact. energy: 0.819 local terms energy: -283.068305 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -80.352 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -853.554706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.554706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.052800 (E_RNA) where: Base-Base interactions energy: -590.630 where: short stacking energy: -244.582 Base-Backbone interact. energy: -1.775 local terms energy: -261.648624 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -64.884 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -849.083854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.083854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.173340 (E_RNA) where: Base-Base interactions energy: -590.938 where: short stacking energy: -256.696 Base-Backbone interact. energy: -0.337 local terms energy: -259.898560 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -75.540 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -818.682759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.682759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.059389 (E_RNA) where: Base-Base interactions energy: -574.510 where: short stacking energy: -230.155 Base-Backbone interact. energy: 0.285 local terms energy: -244.835068 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -798.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.703341 (E_RNA) where: Base-Base interactions energy: -565.679 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.279 local terms energy: -233.745028 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -67.148 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -769.674954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.674954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.180814 (E_RNA) where: Base-Base interactions energy: -532.825 where: short stacking energy: -207.430 Base-Backbone interact. energy: 0.835 local terms energy: -239.191208 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -749.933325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.933325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.563400 (E_RNA) where: Base-Base interactions energy: -514.856 where: short stacking energy: -216.186 Base-Backbone interact. energy: -0.184 local terms energy: -235.523617 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -673.221152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.345154 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -192.585 Base-Backbone interact. energy: -0.541 local terms energy: -220.019579 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -682.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639516 (E_RNA) where: Base-Base interactions energy: -489.839 where: short stacking energy: -182.077 Base-Backbone interact. energy: -2.153 local terms energy: -192.647120 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -43.977 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -618.450716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.417056 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -165.770 Base-Backbone interact. energy: 5.841 local terms energy: -201.870425 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -888.357823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.357823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.305839 (E_RNA) where: Base-Base interactions energy: -606.313 where: short stacking energy: -245.513 Base-Backbone interact. energy: -0.737 local terms energy: -282.255992 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -71.766 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -871.600692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.309604 (E_RNA) where: Base-Base interactions energy: -604.488 where: short stacking energy: -263.215 Base-Backbone interact. energy: -0.999 local terms energy: -268.823180 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -80.699 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -813.345424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.345424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.647978 (E_RNA) where: Base-Base interactions energy: -562.737 where: short stacking energy: -233.269 Base-Backbone interact. energy: -0.428 local terms energy: -250.482314 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -820.099461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.099461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.194391 (E_RNA) where: Base-Base interactions energy: -576.378 where: short stacking energy: -245.389 Base-Backbone interact. energy: -1.308 local terms energy: -243.508356 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -789.066136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.066136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.311074 (E_RNA) where: Base-Base interactions energy: -551.329 where: short stacking energy: -218.225 Base-Backbone interact. energy: 0.672 local terms energy: -239.654248 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -56.126 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -756.417727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.417727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.871003 (E_RNA) where: Base-Base interactions energy: -531.359 where: short stacking energy: -214.414 Base-Backbone interact. energy: -0.782 local terms energy: -224.730473 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -725.446662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.446662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.264637 (E_RNA) where: Base-Base interactions energy: -492.186 where: short stacking energy: -203.429 Base-Backbone interact. energy: -0.931 local terms energy: -234.147299 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -65.848 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -712.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.524881 (E_RNA) where: Base-Base interactions energy: -477.100 where: short stacking energy: -193.436 Base-Backbone interact. energy: 0.661 local terms energy: -237.086107 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -659.903609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.903609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363535 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -179.026 Base-Backbone interact. energy: -1.099 local terms energy: -195.181875 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -41.095 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -603.885464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368259 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -151.471 Base-Backbone interact. energy: -1.263 local terms energy: -190.451509 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -914.815347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.815347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.328477 (E_RNA) where: Base-Base interactions energy: -635.920 where: short stacking energy: -262.467 Base-Backbone interact. energy: -1.204 local terms energy: -279.204232 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -87.095 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -855.067395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.067395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.848782 (E_RNA) where: Base-Base interactions energy: -581.629 where: short stacking energy: -254.538 Base-Backbone interact. energy: -0.602 local terms energy: -273.617757 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -854.501169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.501169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.071239 (E_RNA) where: Base-Base interactions energy: -598.210 where: short stacking energy: -240.345 Base-Backbone interact. energy: -0.455 local terms energy: -256.406394 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -70.694 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -809.024967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.024967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.011977 (E_RNA) where: Base-Base interactions energy: -563.051 where: short stacking energy: -235.157 Base-Backbone interact. energy: -0.213 local terms energy: -246.748338 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -68.217 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -801.550296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.550296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.980845 (E_RNA) where: Base-Base interactions energy: -569.502 where: short stacking energy: -220.284 Base-Backbone interact. energy: -0.678 local terms energy: -231.800862 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -772.135172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.461979 (E_RNA) where: Base-Base interactions energy: -533.446 where: short stacking energy: -213.615 Base-Backbone interact. energy: -1.331 local terms energy: -237.684550 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -736.310509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.310509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.479809 (E_RNA) where: Base-Base interactions energy: -519.083 where: short stacking energy: -222.666 Base-Backbone interact. energy: 0.157 local terms energy: -218.553920 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -60.507 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -704.610715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.610715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.807058 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.211 local terms energy: -220.393465 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -651.918345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.918345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.748617 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -194.370 Base-Backbone interact. energy: -0.172 local terms energy: -196.901280 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -633.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.824773 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.112 local terms energy: -199.919168 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -899.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.174052 (E_RNA) where: Base-Base interactions energy: -626.436 where: short stacking energy: -260.259 Base-Backbone interact. energy: -0.512 local terms energy: -275.225725 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -860.187484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.794759 (E_RNA) where: Base-Base interactions energy: -595.674 where: short stacking energy: -246.166 Base-Backbone interact. energy: 0.358 local terms energy: -265.478500 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -842.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.210785 (E_RNA) where: Base-Base interactions energy: -594.678 where: short stacking energy: -256.656 Base-Backbone interact. energy: -1.587 local terms energy: -246.945376 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -819.464271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.464271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.597610 (E_RNA) where: Base-Base interactions energy: -563.490 where: short stacking energy: -241.014 Base-Backbone interact. energy: -0.034 local terms energy: -257.073505 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -72.178 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -801.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.216181 (E_RNA) where: Base-Base interactions energy: -560.824 where: short stacking energy: -226.694 Base-Backbone interact. energy: -0.217 local terms energy: -241.175179 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -60.938 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -764.994149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.994149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.141911 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -215.500 Base-Backbone interact. energy: -1.713 local terms energy: -229.240195 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -60.790 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -730.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.030584 (E_RNA) where: Base-Base interactions energy: -516.723 where: short stacking energy: -223.838 Base-Backbone interact. energy: 0.473 local terms energy: -214.780263 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -705.745313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.745313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.309171 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -192.226 Base-Backbone interact. energy: -0.837 local terms energy: -227.089299 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -55.854 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -636.338009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.338009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.459425 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -175.002 Base-Backbone interact. energy: -1.517 local terms energy: -200.441098 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -48.213 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -627.248326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.248326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.556135 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -175.302 Base-Backbone interact. energy: 0.455 local terms energy: -196.206164 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 5.308 (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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -897.145293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.145293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.512900 (E_RNA) where: Base-Base interactions energy: -624.065 where: short stacking energy: -261.509 Base-Backbone interact. energy: -0.641 local terms energy: -273.806830 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -79.699 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -865.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.300453 (E_RNA) where: Base-Base interactions energy: -585.772 where: short stacking energy: -234.759 Base-Backbone interact. energy: -2.528 local terms energy: -278.000593 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -71.424 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: 410 Temperature: 1.000000 Total energy: -862.878235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.878235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.531723 (E_RNA) where: Base-Base interactions energy: -606.296 where: short stacking energy: -235.686 Base-Backbone interact. energy: -0.328 local terms energy: -256.908271 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -60.367 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -818.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.718889 (E_RNA) where: Base-Base interactions energy: -570.181 where: short stacking energy: -227.700 Base-Backbone interact. energy: -0.139 local terms energy: -249.451652 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -794.163792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.163792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.747507 (E_RNA) where: Base-Base interactions energy: -540.809 where: short stacking energy: -218.563 Base-Backbone interact. energy: 1.804 local terms energy: -255.742445 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -68.949 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: 410 Temperature: 1.150000 Total energy: -768.153414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.153414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.205411 (E_RNA) where: Base-Base interactions energy: -531.966 where: short stacking energy: -200.456 Base-Backbone interact. energy: -2.334 local terms energy: -234.904928 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 1.052 (S_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: 410 Temperature: 1.200000 Total energy: -726.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732652 (E_RNA) where: Base-Base interactions energy: -514.783 where: short stacking energy: -200.796 Base-Backbone interact. energy: -0.125 local terms energy: -211.823856 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -54.673 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -709.785679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.785679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.433298 (E_RNA) where: Base-Base interactions energy: -510.608 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.270 local terms energy: -199.555905 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -44.082 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: 410 Temperature: 1.300000 Total energy: -632.000813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570401 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.877 local terms energy: -202.050482 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -46.334 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -603.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192414 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.745 local terms energy: -180.872842 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -900.943426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.943426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.282322 (E_RNA) where: Base-Base interactions energy: -625.878 where: short stacking energy: -260.823 Base-Backbone interact. energy: -0.179 local terms energy: -276.224611 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -81.591 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -832.301983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.922262 (E_RNA) where: Base-Base interactions energy: -577.799 where: short stacking energy: -242.983 Base-Backbone interact. energy: -0.347 local terms energy: -254.777002 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -68.441 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -847.344506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.344506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.139914 (E_RNA) where: Base-Base interactions energy: -578.722 where: short stacking energy: -236.867 Base-Backbone interact. energy: -0.497 local terms energy: -268.921025 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -66.661 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -809.330064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.330064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.943723 (E_RNA) where: Base-Base interactions energy: -563.738 where: short stacking energy: -233.343 Base-Backbone interact. energy: -0.363 local terms energy: -245.843457 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -67.472 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -789.002453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.002453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.271669 (E_RNA) where: Base-Base interactions energy: -537.071 where: short stacking energy: -220.392 Base-Backbone interact. energy: -0.667 local terms energy: -253.533723 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -61.701 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: 411 Temperature: 1.150000 Total energy: -756.138716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.774648 (E_RNA) where: Base-Base interactions energy: -526.585 where: short stacking energy: -198.348 Base-Backbone interact. energy: -2.551 local terms energy: -228.638645 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -56.916 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -746.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.325973 (E_RNA) where: Base-Base interactions energy: -509.967 where: short stacking energy: -208.983 Base-Backbone interact. energy: -0.281 local terms energy: -237.077790 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -59.175 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -714.419795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.419795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.824396 (E_RNA) where: Base-Base interactions energy: -503.268 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.680 local terms energy: -211.876469 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -669.562919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.562919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.166635 (E_RNA) where: Base-Base interactions energy: -454.309 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.717 local terms energy: -221.140814 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -610.430592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.475400 (E_RNA) where: Base-Base interactions energy: -462.250 where: short stacking energy: -158.748 Base-Backbone interact. energy: 0.213 local terms energy: -150.438524 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -915.650449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.650449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.651996 (E_RNA) where: Base-Base interactions energy: -631.549 where: short stacking energy: -257.876 Base-Backbone interact. energy: -0.599 local terms energy: -284.504293 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -77.062 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -841.731026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.731026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.614027 (E_RNA) where: Base-Base interactions energy: -577.886 where: short stacking energy: -239.571 Base-Backbone interact. energy: -0.562 local terms energy: -264.166391 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -68.431 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -839.110691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.110691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.399130 (E_RNA) where: Base-Base interactions energy: -580.756 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.590 local terms energy: -258.053147 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -816.785741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.785741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.569673 (E_RNA) where: Base-Base interactions energy: -567.446 where: short stacking energy: -238.013 Base-Backbone interact. energy: -0.373 local terms energy: -249.750140 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -69.082 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -785.018624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.018624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.680543 (E_RNA) where: Base-Base interactions energy: -553.946 where: short stacking energy: -218.973 Base-Backbone interact. energy: -0.495 local terms energy: -232.239741 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -57.549 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -749.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.324045 (E_RNA) where: Base-Base interactions energy: -507.921 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.151 local terms energy: -242.252197 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -736.557633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.374052 (E_RNA) where: Base-Base interactions energy: -512.289 where: short stacking energy: -208.325 Base-Backbone interact. energy: -0.209 local terms energy: -224.875946 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -55.284 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -733.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.468385 (E_RNA) where: Base-Base interactions energy: -505.542 where: short stacking energy: -204.668 Base-Backbone interact. energy: -0.744 local terms energy: -228.183124 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -55.588 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -671.039034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.039034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611957 (E_RNA) where: Base-Base interactions energy: -468.406 where: short stacking energy: -187.906 Base-Backbone interact. energy: -1.141 local terms energy: -207.065276 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -592.336819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319644 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.577 local terms energy: -190.650644 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -28.584 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -907.711638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.711638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.252380 (E_RNA) where: Base-Base interactions energy: -636.142 where: short stacking energy: -266.443 Base-Backbone interact. energy: -1.591 local terms energy: -270.518996 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -844.576607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.576607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.497790 (E_RNA) where: Base-Base interactions energy: -589.300 where: short stacking energy: -251.737 Base-Backbone interact. energy: -0.470 local terms energy: -255.727400 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -71.628 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -849.372396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.372396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.085677 (E_RNA) where: Base-Base interactions energy: -575.655 where: short stacking energy: -241.612 Base-Backbone interact. energy: -0.545 local terms energy: -273.885947 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -69.585 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -829.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.218130 (E_RNA) where: Base-Base interactions energy: -564.738 where: short stacking energy: -230.613 Base-Backbone interact. energy: -0.213 local terms energy: -265.267631 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -69.859 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -775.666384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.666384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.345440 (E_RNA) where: Base-Base interactions energy: -531.766 where: short stacking energy: -204.921 Base-Backbone interact. energy: -1.376 local terms energy: -243.202924 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -56.392 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -737.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.016675 (E_RNA) where: Base-Base interactions energy: -501.462 where: short stacking energy: -203.436 Base-Backbone interact. energy: -0.407 local terms energy: -236.147416 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -754.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.139830 (E_RNA) where: Base-Base interactions energy: -528.989 where: short stacking energy: -206.096 Base-Backbone interact. energy: 1.984 local terms energy: -228.134526 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -60.015 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -704.122552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.122552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.068521 (E_RNA) where: Base-Base interactions energy: -502.267 where: short stacking energy: -194.080 Base-Backbone interact. energy: 0.708 local terms energy: -206.510145 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -723.700682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.700682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.220862 (E_RNA) where: Base-Base interactions energy: -505.731 where: short stacking energy: -199.697 Base-Backbone interact. energy: -0.579 local terms energy: -218.910389 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -52.235 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -618.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.954435 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.447 local terms energy: -185.948249 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -910.617838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.617838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.338811 (E_RNA) where: Base-Base interactions energy: -627.351 where: short stacking energy: -255.605 Base-Backbone interact. energy: 0.694 local terms energy: -285.682607 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -79.087 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -854.984225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.984225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.263897 (E_RNA) where: Base-Base interactions energy: -596.810 where: short stacking energy: -260.112 Base-Backbone interact. energy: -0.877 local terms energy: -257.576960 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -839.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.330637 (E_RNA) where: Base-Base interactions energy: -578.085 where: short stacking energy: -232.015 Base-Backbone interact. energy: -0.169 local terms energy: -262.076117 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -804.700765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.700765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.143329 (E_RNA) where: Base-Base interactions energy: -562.876 where: short stacking energy: -223.766 Base-Backbone interact. energy: -0.244 local terms energy: -242.023737 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -747.639512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.639512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.979672 (E_RNA) where: Base-Base interactions energy: -511.710 where: short stacking energy: -203.144 Base-Backbone interact. energy: -1.338 local terms energy: -235.931562 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -52.198 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -797.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.783562 (E_RNA) where: Base-Base interactions energy: -548.363 where: short stacking energy: -229.095 Base-Backbone interact. energy: -0.887 local terms energy: -249.533381 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -747.547932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.547932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.849486 (E_RNA) where: Base-Base interactions energy: -526.836 where: short stacking energy: -215.602 Base-Backbone interact. energy: -0.580 local terms energy: -220.433518 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -689.799709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.799709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.184642 (E_RNA) where: Base-Base interactions energy: -461.098 where: short stacking energy: -179.471 Base-Backbone interact. energy: 1.156 local terms energy: -232.242601 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -51.380 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -719.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.611322 (E_RNA) where: Base-Base interactions energy: -494.309 where: short stacking energy: -199.647 Base-Backbone interact. energy: 0.380 local terms energy: -227.683284 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 2.014 (S_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: 414 Temperature: 1.350000 Total energy: -544.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358902 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -149.112 Base-Backbone interact. energy: 2.383 local terms energy: -180.284814 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 4.979 (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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -912.532855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.532855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.826284 (E_RNA) where: Base-Base interactions energy: -621.222 where: short stacking energy: -269.980 Base-Backbone interact. energy: 0.875 local terms energy: -294.478961 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -860.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.800229 (E_RNA) where: Base-Base interactions energy: -596.344 where: short stacking energy: -247.979 Base-Backbone interact. energy: 1.078 local terms energy: -265.534590 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -77.148 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -837.958524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.958524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.445378 (E_RNA) where: Base-Base interactions energy: -586.022 where: short stacking energy: -245.253 Base-Backbone interact. energy: -0.115 local terms energy: -252.307896 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -776.434174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.434174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.256900 (E_RNA) where: Base-Base interactions energy: -536.360 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.370 local terms energy: -240.526618 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -59.369 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -783.220369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.220369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.359902 (E_RNA) where: Base-Base interactions energy: -545.574 where: short stacking energy: -222.308 Base-Backbone interact. energy: 0.851 local terms energy: -239.636726 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -53.754 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -759.434475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.434475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.680475 (E_RNA) where: Base-Base interactions energy: -520.076 where: short stacking energy: -205.183 Base-Backbone interact. energy: -0.829 local terms energy: -238.775521 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -777.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.949521 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -214.022 Base-Backbone interact. energy: -0.009 local terms energy: -239.074329 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -64.121 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -717.473666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.473666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.212914 (E_RNA) where: Base-Base interactions energy: -516.667 where: short stacking energy: -200.015 Base-Backbone interact. energy: 2.584 local terms energy: -204.130275 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -40.818 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -652.198425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.198425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.910686 (E_RNA) where: Base-Base interactions energy: -457.343 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.334 local terms energy: -197.233733 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -581.384022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596960 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -154.636 Base-Backbone interact. energy: 1.143 local terms energy: -175.898611 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 9.213 (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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -908.854753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.854753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.046138 (E_RNA) where: Base-Base interactions energy: -639.880 where: short stacking energy: -263.574 Base-Backbone interact. energy: 1.770 local terms energy: -271.936015 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -838.795337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.795337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.338308 (E_RNA) where: Base-Base interactions energy: -580.432 where: short stacking energy: -227.814 Base-Backbone interact. energy: -0.513 local terms energy: -258.970634 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -843.183699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.183699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.130251 (E_RNA) where: Base-Base interactions energy: -584.731 where: short stacking energy: -249.588 Base-Backbone interact. energy: -0.059 local terms energy: -259.339931 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -70.791 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -805.056897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.056897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.022407 (E_RNA) where: Base-Base interactions energy: -547.004 where: short stacking energy: -226.753 Base-Backbone interact. energy: -1.023 local terms energy: -257.995796 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -68.063 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -755.005613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.005613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.652014 (E_RNA) where: Base-Base interactions energy: -522.864 where: short stacking energy: -211.778 Base-Backbone interact. energy: 0.323 local terms energy: -233.111247 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -785.133018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.133018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.099653 (E_RNA) where: Base-Base interactions energy: -529.580 where: short stacking energy: -204.934 Base-Backbone interact. energy: -0.593 local terms energy: -255.926908 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -70.871 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -739.197063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.197063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.935337 (E_RNA) where: Base-Base interactions energy: -502.476 where: short stacking energy: -194.730 Base-Backbone interact. energy: 0.665 local terms energy: -238.125118 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -721.183225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.183225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.572229 (E_RNA) where: Base-Base interactions energy: -496.882 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.117 local terms energy: -224.572885 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -642.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900296 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -170.272 Base-Backbone interact. energy: 0.924 local terms energy: -201.224284 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -582.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377126 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -162.941 Base-Backbone interact. energy: 0.292 local terms energy: -187.651162 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -910.925350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.766261 (E_RNA) where: Base-Base interactions energy: -624.988 where: short stacking energy: -250.164 Base-Backbone interact. energy: -2.458 local terms energy: -284.320547 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -81.617 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -883.887709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.887709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.517657 (E_RNA) where: Base-Base interactions energy: -603.886 where: short stacking energy: -268.915 Base-Backbone interact. energy: -1.827 local terms energy: -278.804266 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -78.324 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -820.613314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.351451 (E_RNA) where: Base-Base interactions energy: -569.649 where: short stacking energy: -227.867 Base-Backbone interact. energy: 0.637 local terms energy: -252.339714 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -63.063 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -818.018168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.018168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.911590 (E_RNA) where: Base-Base interactions energy: -559.395 where: short stacking energy: -235.159 Base-Backbone interact. energy: -1.443 local terms energy: -258.073769 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -61.708 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -774.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.107494 (E_RNA) where: Base-Base interactions energy: -538.457 where: short stacking energy: -214.541 Base-Backbone interact. energy: -2.174 local terms energy: -234.476593 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -62.207 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -770.692324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.692324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.871190 (E_RNA) where: Base-Base interactions energy: -529.567 where: short stacking energy: -219.788 Base-Backbone interact. energy: -0.538 local terms energy: -241.766346 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -63.169 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -721.034572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.034572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.014229 (E_RNA) where: Base-Base interactions energy: -501.129 where: short stacking energy: -205.337 Base-Backbone interact. energy: -0.612 local terms energy: -220.273026 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -46.550 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -700.584359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.584359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.995812 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -197.206 Base-Backbone interact. energy: -1.677 local terms energy: -215.811361 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -664.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.509573 (E_RNA) where: Base-Base interactions energy: -453.607 where: short stacking energy: -167.296 Base-Backbone interact. energy: -1.639 local terms energy: -220.263188 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -571.685934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544847 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.605 local terms energy: -185.017339 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -900.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.613825 (E_RNA) where: Base-Base interactions energy: -625.579 where: short stacking energy: -257.298 Base-Backbone interact. energy: -0.255 local terms energy: -275.779109 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -78.058 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -866.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.963580 (E_RNA) where: Base-Base interactions energy: -587.881 where: short stacking energy: -250.938 Base-Backbone interact. energy: -0.032 local terms energy: -280.051015 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -79.994 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -840.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.609836 (E_RNA) where: Base-Base interactions energy: -587.612 where: short stacking energy: -239.799 Base-Backbone interact. energy: -0.752 local terms energy: -254.811268 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 2.589 (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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -816.394980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.394980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.887635 (E_RNA) where: Base-Base interactions energy: -573.789 where: short stacking energy: -231.728 Base-Backbone interact. energy: -0.140 local terms energy: -242.958965 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -758.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.476149 (E_RNA) where: Base-Base interactions energy: -530.027 where: short stacking energy: -213.559 Base-Backbone interact. energy: -0.298 local terms energy: -230.151025 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -744.293991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.293991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.972908 (E_RNA) where: Base-Base interactions energy: -512.859 where: short stacking energy: -203.282 Base-Backbone interact. energy: -0.237 local terms energy: -232.876364 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 1.679 (S_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: 418 Temperature: 1.200000 Total energy: -731.471927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.471927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.499647 (E_RNA) where: Base-Base interactions energy: -503.323 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.560 local terms energy: -228.616493 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -55.686 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -718.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.609703 (E_RNA) where: Base-Base interactions energy: -513.641 where: short stacking energy: -206.595 Base-Backbone interact. energy: -0.892 local terms energy: -204.077027 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -679.647393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.647393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.578855 (E_RNA) where: Base-Base interactions energy: -466.241 where: short stacking energy: -182.213 Base-Backbone interact. energy: -0.118 local terms energy: -221.220048 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 7.931 (S_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: 418 Temperature: 1.350000 Total energy: -587.158987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421535 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.730 local terms energy: -171.148817 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -882.052967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.052967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.975510 (E_RNA) where: Base-Base interactions energy: -614.515 where: short stacking energy: -260.745 Base-Backbone interact. energy: -0.165 local terms energy: -268.295294 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -876.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.447731 (E_RNA) where: Base-Base interactions energy: -590.756 where: short stacking energy: -246.284 Base-Backbone interact. energy: -0.937 local terms energy: -285.755410 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -73.135 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -840.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.349211 (E_RNA) where: Base-Base interactions energy: -586.125 where: short stacking energy: -239.296 Base-Backbone interact. energy: 1.665 local terms energy: -256.889534 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -72.036 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -819.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.716820 (E_RNA) where: Base-Base interactions energy: -567.485 where: short stacking energy: -244.030 Base-Backbone interact. energy: -1.146 local terms energy: -252.085518 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -73.644 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -794.009830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.009830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.025617 (E_RNA) where: Base-Base interactions energy: -556.420 where: short stacking energy: -215.570 Base-Backbone interact. energy: -0.528 local terms energy: -239.077573 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -57.796 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -749.216048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.216048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.173360 (E_RNA) where: Base-Base interactions energy: -511.402 where: short stacking energy: -203.324 Base-Backbone interact. energy: 0.103 local terms energy: -238.874637 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -55.262 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: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -715.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.311345 (E_RNA) where: Base-Base interactions energy: -497.431 where: short stacking energy: -195.288 Base-Backbone interact. energy: -0.215 local terms energy: -218.664558 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -46.643 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -712.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.776608 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -199.142 Base-Backbone interact. energy: -0.932 local terms energy: -202.525012 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -52.915 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -649.741949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.741949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.011660 (E_RNA) where: Base-Base interactions energy: -471.702 where: short stacking energy: -169.194 Base-Backbone interact. energy: -2.105 local terms energy: -181.204236 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -33.050 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -607.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681520 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.739 local terms energy: -184.945642 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -883.742013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.742013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.147266 (E_RNA) where: Base-Base interactions energy: -598.359 where: short stacking energy: -250.339 Base-Backbone interact. energy: -1.860 local terms energy: -285.203375 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -876.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.599118 (E_RNA) where: Base-Base interactions energy: -596.578 where: short stacking energy: -255.527 Base-Backbone interact. energy: 0.018 local terms energy: -281.039327 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -826.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.681086 (E_RNA) where: Base-Base interactions energy: -560.633 where: short stacking energy: -241.122 Base-Backbone interact. energy: -0.896 local terms energy: -266.152051 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -74.889 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -821.209595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.209595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.880647 (E_RNA) where: Base-Base interactions energy: -569.743 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.726 local terms energy: -251.411875 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -72.979 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -793.760764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.760764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.368384 (E_RNA) where: Base-Base interactions energy: -548.953 where: short stacking energy: -216.137 Base-Backbone interact. energy: -0.448 local terms energy: -245.967270 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 1.608 (S_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: 420 Temperature: 1.150000 Total energy: -764.386869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.386869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.926562 (E_RNA) where: Base-Base interactions energy: -522.655 where: short stacking energy: -208.129 Base-Backbone interact. energy: -0.103 local terms energy: -243.168225 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 1.540 (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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -730.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.356231 (E_RNA) where: Base-Base interactions energy: -493.523 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.686 local terms energy: -237.148158 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -682.330283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.330283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.320141 (E_RNA) where: Base-Base interactions energy: -482.369 where: short stacking energy: -192.025 Base-Backbone interact. energy: -0.034 local terms energy: -200.916520 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -660.773412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.773412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.798709 (E_RNA) where: Base-Base interactions energy: -459.758 where: short stacking energy: -173.789 Base-Backbone interact. energy: -2.728 local terms energy: -202.312358 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -618.107337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784748 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -165.646 Base-Backbone interact. energy: -2.009 local terms energy: -214.976360 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 14.677 (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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -885.492384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.492384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.785223 (E_RNA) where: Base-Base interactions energy: -599.889 where: short stacking energy: -260.297 Base-Backbone interact. energy: -1.084 local terms energy: -287.497817 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -862.772385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.772385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.501683 (E_RNA) where: Base-Base interactions energy: -596.221 where: short stacking energy: -252.790 Base-Backbone interact. energy: -0.377 local terms energy: -267.903896 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -825.823934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.823934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.385261 (E_RNA) where: Base-Base interactions energy: -569.281 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.144 local terms energy: -256.959681 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -821.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.188825 (E_RNA) where: Base-Base interactions energy: -571.994 where: short stacking energy: -226.639 Base-Backbone interact. energy: -1.176 local terms energy: -249.018849 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -65.475 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: 421 Temperature: 1.100000 Total energy: -793.832368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.832368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.312120 (E_RNA) where: Base-Base interactions energy: -534.203 where: short stacking energy: -215.794 Base-Backbone interact. energy: 2.165 local terms energy: -263.274522 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 1.480 (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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -759.558284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.558284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.267153 (E_RNA) where: Base-Base interactions energy: -511.888 where: short stacking energy: -205.403 Base-Backbone interact. energy: -0.595 local terms energy: -247.783886 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -62.482 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -704.658092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.466730 (E_RNA) where: Base-Base interactions energy: -493.929 where: short stacking energy: -200.156 Base-Backbone interact. energy: -1.671 local terms energy: -210.866920 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -54.613 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -660.964638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.964638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.276890 (E_RNA) where: Base-Base interactions energy: -475.573 where: short stacking energy: -196.532 Base-Backbone interact. energy: -1.542 local terms energy: -189.162789 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -664.425047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.006939 (E_RNA) where: Base-Base interactions energy: -462.768 where: short stacking energy: -178.316 Base-Backbone interact. energy: -0.651 local terms energy: -206.588225 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -559.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315664 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -159.585 Base-Backbone interact. energy: 0.984 local terms energy: -178.389705 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -885.043274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.256549 (E_RNA) where: Base-Base interactions energy: -602.102 where: short stacking energy: -276.070 Base-Backbone interact. energy: 0.472 local terms energy: -284.626037 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -80.734 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -861.577064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.577064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.530455 (E_RNA) where: Base-Base interactions energy: -588.308 where: short stacking energy: -241.478 Base-Backbone interact. energy: -0.081 local terms energy: -274.281389 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -835.692328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.692328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.224672 (E_RNA) where: Base-Base interactions energy: -582.603 where: short stacking energy: -229.287 Base-Backbone interact. energy: -0.755 local terms energy: -252.865937 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -68.038 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -802.288692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.288692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.859888 (E_RNA) where: Base-Base interactions energy: -557.986 where: short stacking energy: -231.507 Base-Backbone interact. energy: -0.785 local terms energy: -244.088666 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -794.559393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.559393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.167811 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -224.773 Base-Backbone interact. energy: -0.481 local terms energy: -238.683435 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -59.166 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -752.320590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.320590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.745012 (E_RNA) where: Base-Base interactions energy: -537.509 where: short stacking energy: -223.766 Base-Backbone interact. energy: 0.914 local terms energy: -225.150003 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -54.830 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -739.795537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.795537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.236793 (E_RNA) where: Base-Base interactions energy: -529.196 where: short stacking energy: -215.026 Base-Backbone interact. energy: 0.882 local terms energy: -213.921827 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -60.684 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -698.566839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.172326 (E_RNA) where: Base-Base interactions energy: -498.572 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.316 local terms energy: -202.285070 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -655.501834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275427 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.097 local terms energy: -188.479916 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -573.751767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336427 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.875 local terms energy: -164.882085 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -876.831429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.831429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.534313 (E_RNA) where: Base-Base interactions energy: -606.016 where: short stacking energy: -249.978 Base-Backbone interact. energy: -0.431 local terms energy: -271.087824 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -72.498 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -867.185818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.185818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224290 (E_RNA) where: Base-Base interactions energy: -587.481 where: short stacking energy: -239.334 Base-Backbone interact. energy: -0.429 local terms energy: -280.314993 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -73.193 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -853.634877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.634877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.154846 (E_RNA) where: Base-Base interactions energy: -591.825 where: short stacking energy: -245.819 Base-Backbone interact. energy: -0.070 local terms energy: -262.260088 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -74.582 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -813.323061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.323061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.326974 (E_RNA) where: Base-Base interactions energy: -548.315 where: short stacking energy: -221.298 Base-Backbone interact. energy: -0.391 local terms energy: -265.621375 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -70.734 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -808.592108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.525507 (E_RNA) where: Base-Base interactions energy: -571.071 where: short stacking energy: -238.755 Base-Backbone interact. energy: -1.259 local terms energy: -237.195579 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -782.714880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.714880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.405773 (E_RNA) where: Base-Base interactions energy: -540.892 where: short stacking energy: -221.932 Base-Backbone interact. energy: 0.426 local terms energy: -244.939225 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -761.896277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.896277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.009099 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -223.079 Base-Backbone interact. energy: -0.258 local terms energy: -247.628397 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -66.591 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -683.453555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.453555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.205192 (E_RNA) where: Base-Base interactions energy: -494.879 where: short stacking energy: -190.953 Base-Backbone interact. energy: 3.189 local terms energy: -194.514681 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -664.268471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.268471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.045164 (E_RNA) where: Base-Base interactions energy: -471.956 where: short stacking energy: -187.722 Base-Backbone interact. energy: -1.574 local terms energy: -196.514487 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -47.701 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -591.243658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987336 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -157.344 Base-Backbone interact. energy: 0.294 local terms energy: -194.149782 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -881.277865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.277865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.767930 (E_RNA) where: Base-Base interactions energy: -606.430 where: short stacking energy: -253.940 Base-Backbone interact. energy: -0.618 local terms energy: -276.719849 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -851.777714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.777714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.020164 (E_RNA) where: Base-Base interactions energy: -581.276 where: short stacking energy: -251.149 Base-Backbone interact. energy: -1.163 local terms energy: -270.581306 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -74.121 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -850.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.911258 (E_RNA) where: Base-Base interactions energy: -570.742 where: short stacking energy: -223.530 Base-Backbone interact. energy: -0.393 local terms energy: -279.775678 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -69.953 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -823.773164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.773164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.306091 (E_RNA) where: Base-Base interactions energy: -569.421 where: short stacking energy: -243.674 Base-Backbone interact. energy: -0.785 local terms energy: -254.099496 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -75.103 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -793.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.813786 (E_RNA) where: Base-Base interactions energy: -539.827 where: short stacking energy: -220.723 Base-Backbone interact. energy: -0.484 local terms energy: -254.502749 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 1.052 (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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -796.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.157186 (E_RNA) where: Base-Base interactions energy: -558.642 where: short stacking energy: -222.595 Base-Backbone interact. energy: -0.264 local terms energy: -238.250357 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -61.885 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -762.518936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.518936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.038600 (E_RNA) where: Base-Base interactions energy: -543.385 where: short stacking energy: -217.370 Base-Backbone interact. energy: -0.169 local terms energy: -219.484368 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -690.190777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.190777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.663872 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -195.625 Base-Backbone interact. energy: -0.022 local terms energy: -198.754743 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -56.573 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -656.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.212305 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -183.946 Base-Backbone interact. energy: -0.517 local terms energy: -199.044084 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -611.836130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.652964 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.508 local terms energy: -210.598962 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -881.074076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.074076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.304550 (E_RNA) where: Base-Base interactions energy: -599.089 where: short stacking energy: -253.624 Base-Backbone interact. energy: -0.794 local terms energy: -282.420952 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -77.548 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -863.025841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.381056 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -251.653 Base-Backbone interact. energy: -0.994 local terms energy: -264.890083 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -845.801704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.601748 (E_RNA) where: Base-Base interactions energy: -582.927 where: short stacking energy: -248.385 Base-Backbone interact. energy: -1.161 local terms energy: -263.513923 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -792.842951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.842951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.562158 (E_RNA) where: Base-Base interactions energy: -545.376 where: short stacking energy: -212.615 Base-Backbone interact. energy: -0.171 local terms energy: -248.015111 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -789.484802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.484802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.244802 (E_RNA) where: Base-Base interactions energy: -549.256 where: short stacking energy: -233.823 Base-Backbone interact. energy: -0.516 local terms energy: -240.473104 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -762.043907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.043907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.779136 (E_RNA) where: Base-Base interactions energy: -535.689 where: short stacking energy: -208.854 Base-Backbone interact. energy: -1.243 local terms energy: -225.846259 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -62.943 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -740.873898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.037797 (E_RNA) where: Base-Base interactions energy: -517.097 where: short stacking energy: -207.012 Base-Backbone interact. energy: -0.151 local terms energy: -224.789813 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -703.940629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.940629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.490691 (E_RNA) where: Base-Base interactions energy: -484.269 where: short stacking energy: -190.864 Base-Backbone interact. energy: -0.798 local terms energy: -221.423367 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -52.246 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -668.756047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.756047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.994387 (E_RNA) where: Base-Base interactions energy: -465.820 where: short stacking energy: -195.198 Base-Backbone interact. energy: -2.470 local terms energy: -202.703827 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -613.894808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503549 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.703 local terms energy: -211.583520 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -888.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.332690 (E_RNA) where: Base-Base interactions energy: -619.676 where: short stacking energy: -254.331 Base-Backbone interact. energy: -0.374 local terms energy: -269.282622 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -871.117783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.117783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.644745 (E_RNA) where: Base-Base interactions energy: -607.951 where: short stacking energy: -251.220 Base-Backbone interact. energy: 0.845 local terms energy: -264.538532 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -68.271 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -844.299537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.299537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.064353 (E_RNA) where: Base-Base interactions energy: -574.796 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.385 local terms energy: -269.883088 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -71.440 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: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -805.057085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.057085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.931536 (E_RNA) where: Base-Base interactions energy: -558.778 where: short stacking energy: -234.586 Base-Backbone interact. energy: -0.329 local terms energy: -247.824900 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -67.389 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -798.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.118097 (E_RNA) where: Base-Base interactions energy: -552.974 where: short stacking energy: -211.837 Base-Backbone interact. energy: -0.620 local terms energy: -245.524748 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -777.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.566975 (E_RNA) where: Base-Base interactions energy: -553.850 where: short stacking energy: -216.177 Base-Backbone interact. energy: -0.539 local terms energy: -224.966035 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -731.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.851272 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.890 local terms energy: -221.275593 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -57.506 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -692.765754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.765754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.509550 (E_RNA) where: Base-Base interactions energy: -490.942 where: short stacking energy: -202.235 Base-Backbone interact. energy: -1.129 local terms energy: -204.438470 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 3.744 (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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -637.003347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.003347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.361399 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.205 local terms energy: -196.910633 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -46.084 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -604.196356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.573117 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.621 local terms energy: -195.328172 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -884.653101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.653101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.249310 (E_RNA) where: Base-Base interactions energy: -621.499 where: short stacking energy: -257.689 Base-Backbone interact. energy: 0.626 local terms energy: -264.376209 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -76.507 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -863.446450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.446450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.974496 (E_RNA) where: Base-Base interactions energy: -593.159 where: short stacking energy: -248.340 Base-Backbone interact. energy: -0.726 local terms energy: -270.088682 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -74.303 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -840.933919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.933919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.421378 (E_RNA) where: Base-Base interactions energy: -577.412 where: short stacking energy: -236.544 Base-Backbone interact. energy: -1.120 local terms energy: -262.889644 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -837.121538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.121538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.014538 (E_RNA) where: Base-Base interactions energy: -579.204 where: short stacking energy: -229.138 Base-Backbone interact. energy: 4.307 local terms energy: -265.117589 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 2.893 (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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -804.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.290109 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -233.372 Base-Backbone interact. energy: -0.175 local terms energy: -240.902757 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -67.085 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -771.813067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.223727 (E_RNA) where: Base-Base interactions energy: -536.816 where: short stacking energy: -212.729 Base-Backbone interact. energy: -0.566 local terms energy: -235.006725 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -748.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.886995 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -208.623 Base-Backbone interact. energy: -0.547 local terms energy: -232.945094 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -668.317957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.317957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.538103 (E_RNA) where: Base-Base interactions energy: -458.766 where: short stacking energy: -181.831 Base-Backbone interact. energy: 1.124 local terms energy: -214.896950 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 4.220 (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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -653.656487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.656487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.009735 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.286 local terms energy: -208.307685 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 7.353 (S_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: 427 Temperature: 1.350000 Total energy: -573.420297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413828 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -164.137 Base-Backbone interact. energy: 0.214 local terms energy: -204.497483 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -887.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.462263 (E_RNA) where: Base-Base interactions energy: -608.086 where: short stacking energy: -264.447 Base-Backbone interact. energy: 0.752 local terms energy: -281.127881 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -78.688 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -866.949919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.938654 (E_RNA) where: Base-Base interactions energy: -599.784 where: short stacking energy: -242.623 Base-Backbone interact. energy: -0.789 local terms energy: -267.365713 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -70.665 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -839.114633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.114633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.278251 (E_RNA) where: Base-Base interactions energy: -579.544 where: short stacking energy: -237.601 Base-Backbone interact. energy: -0.776 local terms energy: -260.958985 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -66.852 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -830.180085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.180085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.546314 (E_RNA) where: Base-Base interactions energy: -564.322 where: short stacking energy: -236.962 Base-Backbone interact. energy: 0.244 local terms energy: -267.467923 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -77.980 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -791.554468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.554468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.993683 (E_RNA) where: Base-Base interactions energy: -542.553 where: short stacking energy: -217.425 Base-Backbone interact. energy: -0.779 local terms energy: -248.662388 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -767.626249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.626249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.707057 (E_RNA) where: Base-Base interactions energy: -540.840 where: short stacking energy: -208.125 Base-Backbone interact. energy: 0.214 local terms energy: -228.335747 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -760.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291059 (E_RNA) where: Base-Base interactions energy: -533.114 where: short stacking energy: -212.820 Base-Backbone interact. energy: -0.038 local terms energy: -228.138781 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -53.926 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -682.803530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.803530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.079271 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -197.188 Base-Backbone interact. energy: -0.930 local terms energy: -216.022282 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -639.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.282925 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -181.479 Base-Backbone interact. energy: -0.665 local terms energy: -199.185681 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -581.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340385 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.746 local terms energy: -173.756305 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.621 (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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -889.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.574126 (E_RNA) where: Base-Base interactions energy: -616.189 where: short stacking energy: -251.447 Base-Backbone interact. energy: -2.095 local terms energy: -274.289838 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -76.778 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -855.640494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.640494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.184172 (E_RNA) where: Base-Base interactions energy: -580.516 where: short stacking energy: -253.579 Base-Backbone interact. energy: -0.714 local terms energy: -274.954845 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -72.706 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -835.590977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.590977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.297018 (E_RNA) where: Base-Base interactions energy: -588.830 where: short stacking energy: -243.021 Base-Backbone interact. energy: -0.109 local terms energy: -247.357545 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -71.366 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -832.460439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.460439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.650778 (E_RNA) where: Base-Base interactions energy: -557.058 where: short stacking energy: -237.934 Base-Backbone interact. energy: -0.715 local terms energy: -275.878146 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -72.227 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -786.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.784976 (E_RNA) where: Base-Base interactions energy: -543.760 where: short stacking energy: -212.865 Base-Backbone interact. energy: -0.901 local terms energy: -244.123690 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -764.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.815005 (E_RNA) where: Base-Base interactions energy: -531.365 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.147 local terms energy: -234.530832 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -747.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.408813 (E_RNA) where: Base-Base interactions energy: -517.630 where: short stacking energy: -199.481 Base-Backbone interact. energy: -1.832 local terms energy: -228.945999 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -53.079 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -695.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.754966 (E_RNA) where: Base-Base interactions energy: -479.898 where: short stacking energy: -202.405 Base-Backbone interact. energy: -0.786 local terms energy: -217.071296 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -52.245 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -645.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.071715 (E_RNA) where: Base-Base interactions energy: -462.321 where: short stacking energy: -174.185 Base-Backbone interact. energy: -1.678 local terms energy: -190.072573 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -599.002898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706114 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -157.335 Base-Backbone interact. energy: 2.532 local terms energy: -186.445738 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -882.328390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.328390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.038025 (E_RNA) where: Base-Base interactions energy: -622.974 where: short stacking energy: -259.222 Base-Backbone interact. energy: 0.350 local terms energy: -260.413884 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -72.914 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -846.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.437187 (E_RNA) where: Base-Base interactions energy: -575.526 where: short stacking energy: -246.059 Base-Backbone interact. energy: -0.741 local terms energy: -271.170359 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -67.233 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -849.048098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.048098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.036776 (E_RNA) where: Base-Base interactions energy: -593.310 where: short stacking energy: -244.717 Base-Backbone interact. energy: -0.237 local terms energy: -256.489532 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -72.472 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -817.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.894635 (E_RNA) where: Base-Base interactions energy: -562.252 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.655 local terms energy: -254.987541 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -65.898 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -786.177937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.177937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.198475 (E_RNA) where: Base-Base interactions energy: -539.492 where: short stacking energy: -215.682 Base-Backbone interact. energy: -0.827 local terms energy: -247.879859 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -63.534 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -780.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.566042 (E_RNA) where: Base-Base interactions energy: -545.519 where: short stacking energy: -219.147 Base-Backbone interact. energy: -0.541 local terms energy: -234.506250 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -742.004771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.004771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.044084 (E_RNA) where: Base-Base interactions energy: -507.180 where: short stacking energy: -197.367 Base-Backbone interact. energy: -0.387 local terms energy: -235.476207 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -54.882 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -686.842506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.842506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.995946 (E_RNA) where: Base-Base interactions energy: -479.052 where: short stacking energy: -189.391 Base-Backbone interact. energy: -1.540 local terms energy: -212.404888 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -622.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.056619 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -174.310 Base-Backbone interact. energy: 0.540 local terms energy: -183.022213 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -599.054153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061405 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.600 local terms energy: -205.819261 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.379 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -880.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.642743 (E_RNA) where: Base-Base interactions energy: -590.071 where: short stacking energy: -258.858 Base-Backbone interact. energy: -0.589 local terms energy: -291.982808 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -82.359 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -848.868208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.868208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.263183 (E_RNA) where: Base-Base interactions energy: -573.255 where: short stacking energy: -258.177 Base-Backbone interact. energy: -1.236 local terms energy: -274.771602 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -852.287892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.287892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.375734 (E_RNA) where: Base-Base interactions energy: -574.895 where: short stacking energy: -248.593 Base-Backbone interact. energy: -0.727 local terms energy: -277.753636 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -71.890 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -800.587023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.426300 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -243.656 Base-Backbone interact. energy: -0.403 local terms energy: -240.880828 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -69.797 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -765.447742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.447742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.874401 (E_RNA) where: Base-Base interactions energy: -527.217 where: short stacking energy: -219.580 Base-Backbone interact. energy: -0.687 local terms energy: -237.970992 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -741.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.113985 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -205.985 Base-Backbone interact. energy: 1.148 local terms energy: -224.074122 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -754.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.975424 (E_RNA) where: Base-Base interactions energy: -546.254 where: short stacking energy: -227.811 Base-Backbone interact. energy: -0.393 local terms energy: -208.328480 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -58.305 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: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -690.215353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.215353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.761736 (E_RNA) where: Base-Base interactions energy: -484.082 where: short stacking energy: -177.583 Base-Backbone interact. energy: 3.335 local terms energy: -215.014868 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 5.546 (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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -626.263008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.263008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.143807 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -178.167 Base-Backbone interact. energy: -0.446 local terms energy: -192.496196 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -604.399186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493998 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.013 local terms energy: -192.164941 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -881.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.175983 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -262.499 Base-Backbone interact. energy: -1.129 local terms energy: -276.355583 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -77.347 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -864.453397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.453397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.736926 (E_RNA) where: Base-Base interactions energy: -596.949 where: short stacking energy: -260.388 Base-Backbone interact. energy: -0.931 local terms energy: -266.857346 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -833.762996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.762996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.229374 (E_RNA) where: Base-Base interactions energy: -571.455 where: short stacking energy: -234.725 Base-Backbone interact. energy: 1.209 local terms energy: -263.982835 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -819.478396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.478396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.063729 (E_RNA) where: Base-Base interactions energy: -576.056 where: short stacking energy: -241.593 Base-Backbone interact. energy: -0.761 local terms energy: -243.246533 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -790.510041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.510041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.212686 (E_RNA) where: Base-Base interactions energy: -540.378 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.726 local terms energy: -250.108611 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -763.927163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.927163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.547092 (E_RNA) where: Base-Base interactions energy: -517.841 where: short stacking energy: -199.734 Base-Backbone interact. energy: -0.840 local terms energy: -245.866789 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -60.981 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -754.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.084067 (E_RNA) where: Base-Base interactions energy: -511.072 where: short stacking energy: -211.699 Base-Backbone interact. energy: -0.138 local terms energy: -244.860667 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -661.949027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.949027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.468896 (E_RNA) where: Base-Base interactions energy: -463.707 where: short stacking energy: -188.909 Base-Backbone interact. energy: -1.034 local terms energy: -199.728425 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -40.422 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -612.589706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674753 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -159.595 Base-Backbone interact. energy: -1.213 local terms energy: -201.188863 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -597.065887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.525520 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -173.635 Base-Backbone interact. energy: 1.890 local terms energy: -191.959560 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 8.460 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -881.711556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.711556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.696393 (E_RNA) where: Base-Base interactions energy: -596.601 where: short stacking energy: -258.027 Base-Backbone interact. energy: 0.131 local terms energy: -286.226012 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -72.094 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -848.111916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.111916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.470878 (E_RNA) where: Base-Base interactions energy: -582.240 where: short stacking energy: -242.476 Base-Backbone interact. energy: -0.539 local terms energy: -265.692678 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -824.948046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.948046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.839697 (E_RNA) where: Base-Base interactions energy: -573.616 where: short stacking energy: -227.980 Base-Backbone interact. energy: -0.344 local terms energy: -251.878830 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -812.035813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.035813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.694851 (E_RNA) where: Base-Base interactions energy: -554.105 where: short stacking energy: -222.325 Base-Backbone interact. energy: -0.621 local terms energy: -258.968744 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -773.005775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.005775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.694200 (E_RNA) where: Base-Base interactions energy: -534.130 where: short stacking energy: -217.885 Base-Backbone interact. energy: -0.217 local terms energy: -240.347155 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -754.690228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.690228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.957497 (E_RNA) where: Base-Base interactions energy: -517.426 where: short stacking energy: -227.282 Base-Backbone interact. energy: 0.948 local terms energy: -240.334777 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -732.294627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.294627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.891770 (E_RNA) where: Base-Base interactions energy: -499.863 where: short stacking energy: -203.000 Base-Backbone interact. energy: -0.783 local terms energy: -232.245618 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -59.113 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -688.298676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.298676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.957841 (E_RNA) where: Base-Base interactions energy: -487.740 where: short stacking energy: -188.892 Base-Backbone interact. energy: 1.534 local terms energy: -206.752085 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -614.243408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.859780 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.920 local terms energy: -197.554304 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -620.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.036571 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -163.030 Base-Backbone interact. energy: -1.129 local terms energy: -183.508249 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -862.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.631329 (E_RNA) where: Base-Base interactions energy: -587.532 where: short stacking energy: -245.349 Base-Backbone interact. energy: -0.472 local terms energy: -275.627267 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: 1.562 (S_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: 434 Temperature: 0.950000 Total energy: -846.800060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.800060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.033963 (E_RNA) where: Base-Base interactions energy: -586.594 where: short stacking energy: -233.134 Base-Backbone interact. energy: 0.138 local terms energy: -260.578312 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -826.691387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.691387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.379133 (E_RNA) where: Base-Base interactions energy: -587.497 where: short stacking energy: -245.047 Base-Backbone interact. energy: 2.532 local terms energy: -242.414447 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -60.090 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -808.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.770928 (E_RNA) where: Base-Base interactions energy: -556.997 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.181 local terms energy: -251.592952 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -798.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.302800 (E_RNA) where: Base-Base interactions energy: -564.842 where: short stacking energy: -244.965 Base-Backbone interact. energy: -0.888 local terms energy: -233.573548 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -68.938 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -774.633636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.633636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.361507 (E_RNA) where: Base-Base interactions energy: -543.363 where: short stacking energy: -209.516 Base-Backbone interact. energy: -0.535 local terms energy: -231.462990 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -66.355 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -723.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.650437 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.426 local terms energy: -232.987470 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -48.806 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -689.561201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.561201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.422326 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -196.319 Base-Backbone interact. energy: -0.288 local terms energy: -215.948127 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -54.889 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -648.875843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.875843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.118318 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -176.042 Base-Backbone interact. energy: 1.708 local terms energy: -194.755367 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -593.872424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806434 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.292 local terms energy: -197.819209 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -875.008049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.008049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.377376 (E_RNA) where: Base-Base interactions energy: -608.276 where: short stacking energy: -256.635 Base-Backbone interact. energy: -0.091 local terms energy: -267.011029 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -853.121901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.121901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.319924 (E_RNA) where: Base-Base interactions energy: -585.263 where: short stacking energy: -247.280 Base-Backbone interact. energy: -0.664 local terms energy: -269.393030 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -74.515 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -816.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.070981 (E_RNA) where: Base-Base interactions energy: -560.598 where: short stacking energy: -229.147 Base-Backbone interact. energy: -0.999 local terms energy: -255.473851 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -65.129 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -801.578968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.578968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.809517 (E_RNA) where: Base-Base interactions energy: -546.956 where: short stacking energy: -219.192 Base-Backbone interact. energy: -1.320 local terms energy: -253.533960 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -793.446980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.446980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.052033 (E_RNA) where: Base-Base interactions energy: -557.098 where: short stacking energy: -218.130 Base-Backbone interact. energy: 0.427 local terms energy: -237.380844 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -60.952 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -770.375351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.375351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.912930 (E_RNA) where: Base-Base interactions energy: -534.223 where: short stacking energy: -227.473 Base-Backbone interact. energy: 0.122 local terms energy: -236.812014 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -728.725073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.725073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.926357 (E_RNA) where: Base-Base interactions energy: -506.964 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.176 local terms energy: -222.786236 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -55.152 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -665.127622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.139514 (E_RNA) where: Base-Base interactions energy: -475.376 where: short stacking energy: -188.802 Base-Backbone interact. energy: -0.314 local terms energy: -193.449984 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -679.597849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.597849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.252374 (E_RNA) where: Base-Base interactions energy: -474.706 where: short stacking energy: -190.778 Base-Backbone interact. energy: 0.355 local terms energy: -207.900963 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -53.242 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -603.984935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468650 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.298 local terms energy: -189.994942 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -906.807852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.807852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.644041 (E_RNA) where: Base-Base interactions energy: -619.175 where: short stacking energy: -270.198 Base-Backbone interact. energy: -0.569 local terms energy: -287.899667 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -78.894 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -862.478361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.478361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.057916 (E_RNA) where: Base-Base interactions energy: -585.345 where: short stacking energy: -256.783 Base-Backbone interact. energy: -0.707 local terms energy: -277.005455 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -81.806 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -849.706025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.706025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.069499 (E_RNA) where: Base-Base interactions energy: -582.014 where: short stacking energy: -254.861 Base-Backbone interact. energy: -0.560 local terms energy: -268.495086 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -78.854 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -797.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.505446 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -234.413 Base-Backbone interact. energy: -0.289 local terms energy: -228.690296 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -66.391 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -788.416182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.416182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.700760 (E_RNA) where: Base-Base interactions energy: -550.842 where: short stacking energy: -217.322 Base-Backbone interact. energy: 0.852 local terms energy: -239.710852 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -58.168 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -784.048529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.048529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.135990 (E_RNA) where: Base-Base interactions energy: -538.234 where: short stacking energy: -215.485 Base-Backbone interact. energy: -0.392 local terms energy: -246.509473 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -65.496 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -695.369893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.369893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.666571 (E_RNA) where: Base-Base interactions energy: -477.953 where: short stacking energy: -189.727 Base-Backbone interact. energy: 0.196 local terms energy: -219.909854 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -49.402 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -709.980087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.993951 (E_RNA) where: Base-Base interactions energy: -497.199 where: short stacking energy: -200.985 Base-Backbone interact. energy: -1.329 local terms energy: -212.465510 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -46.072 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -643.070993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.070993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.307116 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -169.460 Base-Backbone interact. energy: 1.282 local terms energy: -199.158367 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -638.893865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.893865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.521193 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.503 local terms energy: -204.563909 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -878.910230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.910230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.990110 (E_RNA) where: Base-Base interactions energy: -593.062 where: short stacking energy: -255.273 Base-Backbone interact. energy: -0.140 local terms energy: -286.788288 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -77.746 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -860.975360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.975360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.393376 (E_RNA) where: Base-Base interactions energy: -586.780 where: short stacking energy: -246.510 Base-Backbone interact. energy: -0.312 local terms energy: -274.302042 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -837.593779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.593779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.204724 (E_RNA) where: Base-Base interactions energy: -575.633 where: short stacking energy: -243.312 Base-Backbone interact. energy: -1.050 local terms energy: -262.521110 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -75.251 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -809.147055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.147055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.912045 (E_RNA) where: Base-Base interactions energy: -564.553 where: short stacking energy: -225.271 Base-Backbone interact. energy: -0.898 local terms energy: -244.766668 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -786.677181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.677181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.491671 (E_RNA) where: Base-Base interactions energy: -545.449 where: short stacking energy: -229.349 Base-Backbone interact. energy: -1.023 local terms energy: -241.020478 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -62.656 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -787.490642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.490642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.578901 (E_RNA) where: Base-Base interactions energy: -532.862 where: short stacking energy: -227.916 Base-Backbone interact. energy: -0.460 local terms energy: -256.256891 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 2.088 (S_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: 437 Temperature: 1.200000 Total energy: -668.441644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.441644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.621856 (E_RNA) where: Base-Base interactions energy: -472.976 where: short stacking energy: -196.135 Base-Backbone interact. energy: -0.355 local terms energy: -206.291354 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -737.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.235394 (E_RNA) where: Base-Base interactions energy: -516.098 where: short stacking energy: -202.377 Base-Backbone interact. energy: -0.775 local terms energy: -221.363234 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -50.376 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -660.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.335453 (E_RNA) where: Base-Base interactions energy: -462.117 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.912 local terms energy: -201.306693 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -644.177016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.177016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.894893 (E_RNA) where: Base-Base interactions energy: -452.654 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.476 local terms energy: -194.765195 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -874.555366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.555366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.078156 (E_RNA) where: Base-Base interactions energy: -610.061 where: short stacking energy: -254.304 Base-Backbone interact. energy: -0.214 local terms energy: -264.803038 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -73.174 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -832.245552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.245552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.466381 (E_RNA) where: Base-Base interactions energy: -574.221 where: short stacking energy: -244.457 Base-Backbone interact. energy: -0.706 local terms energy: -258.538827 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -72.928 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -828.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.131650 (E_RNA) where: Base-Base interactions energy: -579.505 where: short stacking energy: -235.676 Base-Backbone interact. energy: -0.791 local terms energy: -248.835303 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -65.848 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -830.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.269665 (E_RNA) where: Base-Base interactions energy: -573.161 where: short stacking energy: -245.147 Base-Backbone interact. energy: -0.314 local terms energy: -258.794230 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -823.975676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.975676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.365847 (E_RNA) where: Base-Base interactions energy: -558.262 where: short stacking energy: -233.227 Base-Backbone interact. energy: -0.185 local terms energy: -265.918947 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -783.755514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.755514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.908856 (E_RNA) where: Base-Base interactions energy: -547.096 where: short stacking energy: -215.766 Base-Backbone interact. energy: -0.123 local terms energy: -237.689504 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -66.363 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -729.128629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.128629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.286532 (E_RNA) where: Base-Base interactions energy: -500.217 where: short stacking energy: -201.146 Base-Backbone interact. energy: 0.589 local terms energy: -230.658446 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -53.733 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -658.211975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.211975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.415566 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.490 local terms energy: -199.846640 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -32.928 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -647.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.510471 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -165.650 Base-Backbone interact. energy: -1.794 local terms energy: -208.871981 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -46.610 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -640.023322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.023322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.740712 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -169.756 Base-Backbone interact. energy: -1.707 local terms energy: -188.859037 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 5.717 (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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -875.398179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.398179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.567582 (E_RNA) where: Base-Base interactions energy: -596.484 where: short stacking energy: -257.269 Base-Backbone interact. energy: -0.197 local terms energy: -279.886502 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -77.428 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -861.070249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.070249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.013697 (E_RNA) where: Base-Base interactions energy: -603.519 where: short stacking energy: -254.362 Base-Backbone interact. energy: -0.118 local terms energy: -258.376443 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -74.490 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -824.471962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.471962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.208059 (E_RNA) where: Base-Base interactions energy: -564.433 where: short stacking energy: -239.240 Base-Backbone interact. energy: -0.548 local terms energy: -260.226600 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -840.940161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.940161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.962521 (E_RNA) where: Base-Base interactions energy: -585.322 where: short stacking energy: -256.242 Base-Backbone interact. energy: 0.134 local terms energy: -256.774331 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -71.621 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -785.648989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.648989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.630526 (E_RNA) where: Base-Base interactions energy: -538.391 where: short stacking energy: -248.131 Base-Backbone interact. energy: -0.509 local terms energy: -248.729932 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -68.298 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -811.775703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.775703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.029048 (E_RNA) where: Base-Base interactions energy: -568.285 where: short stacking energy: -243.466 Base-Backbone interact. energy: -0.166 local terms energy: -243.577871 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -733.469174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.469174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.273222 (E_RNA) where: Base-Base interactions energy: -511.699 where: short stacking energy: -214.668 Base-Backbone interact. energy: -0.794 local terms energy: -221.780011 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -62.470 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -656.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.592052 (E_RNA) where: Base-Base interactions energy: -465.013 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.132 local terms energy: -193.624535 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -633.870019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.870019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.353077 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.641 local terms energy: -198.781642 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 3.483 (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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -664.785759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332540 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.942 local terms energy: -220.022621 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 3.547 (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: 440 Temperature: 0.900000 Total energy: -869.833068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.833068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.907688 (E_RNA) where: Base-Base interactions energy: -610.779 where: short stacking energy: -256.771 Base-Backbone interact. energy: -0.403 local terms energy: -258.725337 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -851.172845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.172845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.655398 (E_RNA) where: Base-Base interactions energy: -574.784 where: short stacking energy: -247.846 Base-Backbone interact. energy: -0.033 local terms energy: -277.838409 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -63.243 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -73.905 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -834.519908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.519908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.021056 (E_RNA) where: Base-Base interactions energy: -577.692 where: short stacking energy: -242.950 Base-Backbone interact. energy: -0.449 local terms energy: -256.879687 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -800.843821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.843821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.530829 (E_RNA) where: Base-Base interactions energy: -564.094 where: short stacking energy: -233.969 Base-Backbone interact. energy: 0.477 local terms energy: -238.912951 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -62.195 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -774.607221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.607221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.133730 (E_RNA) where: Base-Base interactions energy: -528.708 where: short stacking energy: -206.128 Base-Backbone interact. energy: -0.731 local terms energy: -245.694081 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -56.143 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: 440 Temperature: 1.150000 Total energy: -782.250890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.265145 (E_RNA) where: Base-Base interactions energy: -538.958 where: short stacking energy: -223.558 Base-Backbone interact. energy: -1.121 local terms energy: -243.185803 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -66.867 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -718.099581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.099581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.153095 (E_RNA) where: Base-Base interactions energy: -487.573 where: short stacking energy: -186.223 Base-Backbone interact. energy: -1.442 local terms energy: -230.138083 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -51.721 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -671.571305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.571305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.426654 (E_RNA) where: Base-Base interactions energy: -462.822 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.179 local terms energy: -223.425847 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -674.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.242669 (E_RNA) where: Base-Base interactions energy: -484.865 where: short stacking energy: -187.157 Base-Backbone interact. energy: -1.008 local terms energy: -190.369300 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.290 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -617.705793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.705793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.950753 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.813 local terms energy: -186.962643 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 6.245 (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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -886.109935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.109935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.793485 (E_RNA) where: Base-Base interactions energy: -602.230 where: short stacking energy: -262.396 Base-Backbone interact. energy: -0.803 local terms energy: -284.861479 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -837.295375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.295375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.894377 (E_RNA) where: Base-Base interactions energy: -562.864 where: short stacking energy: -238.170 Base-Backbone interact. energy: -0.104 local terms energy: -274.925789 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -836.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.755363 (E_RNA) where: Base-Base interactions energy: -581.555 where: short stacking energy: -232.091 Base-Backbone interact. energy: 0.145 local terms energy: -256.345382 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 1.525 (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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -783.724048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.724048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.831506 (E_RNA) where: Base-Base interactions energy: -547.856 where: short stacking energy: -206.302 Base-Backbone interact. energy: -1.491 local terms energy: -235.485375 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -54.034 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -819.891265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.891265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.086111 (E_RNA) where: Base-Base interactions energy: -556.596 where: short stacking energy: -220.969 Base-Backbone interact. energy: -0.221 local terms energy: -265.269001 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -72.760 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -777.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.304484 (E_RNA) where: Base-Base interactions energy: -530.079 where: short stacking energy: -230.401 Base-Backbone interact. energy: 0.115 local terms energy: -248.340930 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -68.112 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -755.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.928023 (E_RNA) where: Base-Base interactions energy: -535.829 where: short stacking energy: -220.551 Base-Backbone interact. energy: 0.418 local terms energy: -220.517503 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -699.801896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.720926 (E_RNA) where: Base-Base interactions energy: -482.816 where: short stacking energy: -186.917 Base-Backbone interact. energy: -0.464 local terms energy: -218.440910 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -54.206 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -654.614668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.485980 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.244 local terms energy: -209.199611 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 5.871 (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: 441 Temperature: 1.350000 Total energy: -597.912962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.959737 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -156.203 Base-Backbone interact. energy: -1.227 local terms energy: -178.635900 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -895.111830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.111830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.615910 (E_RNA) where: Base-Base interactions energy: -618.223 where: short stacking energy: -271.546 Base-Backbone interact. energy: -0.146 local terms energy: -278.246772 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -842.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.810932 (E_RNA) where: Base-Base interactions energy: -584.812 where: short stacking energy: -246.216 Base-Backbone interact. energy: -0.570 local terms energy: -257.429077 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -809.359989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.359989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.481296 (E_RNA) where: Base-Base interactions energy: -579.490 where: short stacking energy: -229.350 Base-Backbone interact. energy: -1.133 local terms energy: -229.857766 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -821.322068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.322068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.806640 (E_RNA) where: Base-Base interactions energy: -568.802 where: short stacking energy: -238.386 Base-Backbone interact. energy: -0.770 local terms energy: -252.234122 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -70.989 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -798.233046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840844 (E_RNA) where: Base-Base interactions energy: -536.942 where: short stacking energy: -222.347 Base-Backbone interact. energy: 1.044 local terms energy: -262.942884 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -67.320 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -797.801178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.767429 (E_RNA) where: Base-Base interactions energy: -540.802 where: short stacking energy: -229.465 Base-Backbone interact. energy: 0.117 local terms energy: -258.083011 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -71.617 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -730.042138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.245196 (E_RNA) where: Base-Base interactions energy: -504.776 where: short stacking energy: -199.874 Base-Backbone interact. energy: 1.445 local terms energy: -227.914149 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -50.221 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: 442 Temperature: 1.250000 Total energy: -654.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.935009 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -182.737 Base-Backbone interact. energy: 1.081 local terms energy: -192.084463 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -650.428641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.428641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.399352 (E_RNA) where: Base-Base interactions energy: -450.950 where: short stacking energy: -188.470 Base-Backbone interact. energy: -1.542 local terms energy: -208.908152 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 10.971 (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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -604.102426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374637 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -161.184 Base-Backbone interact. energy: 2.318 local terms energy: -187.907958 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -885.370820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.376997 (E_RNA) where: Base-Base interactions energy: -606.262 where: short stacking energy: -269.380 Base-Backbone interact. energy: -1.714 local terms energy: -278.532988 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -873.889904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.889904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.237179 (E_RNA) where: Base-Base interactions energy: -604.444 where: short stacking energy: -253.013 Base-Backbone interact. energy: 0.780 local terms energy: -271.572579 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -74.891 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -825.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.751107 (E_RNA) where: Base-Base interactions energy: -557.619 where: short stacking energy: -236.204 Base-Backbone interact. energy: -0.756 local terms energy: -268.376891 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -805.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.322392 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -220.396 Base-Backbone interact. energy: -1.061 local terms energy: -263.172390 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -67.513 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -812.106404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.106404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.769355 (E_RNA) where: Base-Base interactions energy: -568.305 where: short stacking energy: -234.230 Base-Backbone interact. energy: -0.668 local terms energy: -244.796152 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -71.201 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -775.737707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.737707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.500117 (E_RNA) where: Base-Base interactions energy: -527.648 where: short stacking energy: -212.753 Base-Backbone interact. energy: -1.487 local terms energy: -247.364557 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -65.297 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -762.266063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.266063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.287077 (E_RNA) where: Base-Base interactions energy: -537.751 where: short stacking energy: -209.640 Base-Backbone interact. energy: 0.454 local terms energy: -225.989948 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -655.662618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.662618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.055419 (E_RNA) where: Base-Base interactions energy: -466.189 where: short stacking energy: -172.588 Base-Backbone interact. energy: 0.511 local terms energy: -197.377638 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -672.530112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.553816 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -177.363 Base-Backbone interact. energy: 0.102 local terms energy: -204.911251 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -626.071695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.071695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.147160 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.421 local terms energy: -191.974115 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -893.445532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.445532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.866722 (E_RNA) where: Base-Base interactions energy: -617.473 where: short stacking energy: -262.150 Base-Backbone interact. energy: -0.362 local terms energy: -276.196697 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -861.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.364886 (E_RNA) where: Base-Base interactions energy: -594.940 where: short stacking energy: -253.868 Base-Backbone interact. energy: -0.250 local terms energy: -268.175296 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -75.680 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -851.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.045140 (E_RNA) where: Base-Base interactions energy: -595.913 where: short stacking energy: -246.672 Base-Backbone interact. energy: -0.716 local terms energy: -257.415932 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -73.665 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -802.077837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.077837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.739612 (E_RNA) where: Base-Base interactions energy: -554.930 where: short stacking energy: -226.446 Base-Backbone interact. energy: -0.292 local terms energy: -247.518445 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -60.027 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -807.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.778948 (E_RNA) where: Base-Base interactions energy: -544.571 where: short stacking energy: -231.138 Base-Backbone interact. energy: 0.258 local terms energy: -263.466075 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -793.050675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.050675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.665795 (E_RNA) where: Base-Base interactions energy: -549.900 where: short stacking energy: -226.269 Base-Backbone interact. energy: -0.702 local terms energy: -243.062994 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -61.755 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: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -754.316740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.316740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.043157 (E_RNA) where: Base-Base interactions energy: -514.619 where: short stacking energy: -207.056 Base-Backbone interact. energy: -0.332 local terms energy: -240.092073 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -669.417322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.417322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.667142 (E_RNA) where: Base-Base interactions energy: -466.976 where: short stacking energy: -186.785 Base-Backbone interact. energy: 3.390 local terms energy: -211.081604 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -663.070958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.070958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.038440 (E_RNA) where: Base-Base interactions energy: -472.346 where: short stacking energy: -184.693 Base-Backbone interact. energy: 5.487 local terms energy: -198.178701 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -43.088 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -660.342200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.667664 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -171.812 Base-Backbone interact. energy: 1.983 local terms energy: -216.596087 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -890.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.105184 (E_RNA) where: Base-Base interactions energy: -629.129 where: short stacking energy: -248.582 Base-Backbone interact. energy: -2.899 local terms energy: -259.077098 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -68.504 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: 445 Temperature: 0.950000 Total energy: -861.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.625464 (E_RNA) where: Base-Base interactions energy: -599.266 where: short stacking energy: -251.920 Base-Backbone interact. energy: -1.650 local terms energy: -261.710156 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -72.017 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -860.999455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.999455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.477745 (E_RNA) where: Base-Base interactions energy: -594.163 where: short stacking energy: -257.968 Base-Backbone interact. energy: -0.004 local terms energy: -267.310706 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -833.590782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.364621 (E_RNA) where: Base-Base interactions energy: -563.264 where: short stacking energy: -244.354 Base-Backbone interact. energy: -0.464 local terms energy: -270.637205 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -76.755 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -779.803713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.803713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.466390 (E_RNA) where: Base-Base interactions energy: -540.220 where: short stacking energy: -216.773 Base-Backbone interact. energy: -0.454 local terms energy: -239.792209 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -64.655 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -780.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.128070 (E_RNA) where: Base-Base interactions energy: -545.784 where: short stacking energy: -238.793 Base-Backbone interact. energy: 0.194 local terms energy: -235.537453 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -70.291 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -772.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.309558 (E_RNA) where: Base-Base interactions energy: -545.635 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.004 local terms energy: -227.670749 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -665.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.611181 (E_RNA) where: Base-Base interactions energy: -466.472 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.406 local terms energy: -201.733001 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 3.269 (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: 445 Temperature: 1.300000 Total energy: -606.803591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748708 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.359 local terms energy: -199.875026 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -659.200094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.200094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.945615 (E_RNA) where: Base-Base interactions energy: -458.840 where: short stacking energy: -175.743 Base-Backbone interact. energy: -0.557 local terms energy: -200.548668 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -872.684016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.684016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.460758 (E_RNA) where: Base-Base interactions energy: -612.134 where: short stacking energy: -256.225 Base-Backbone interact. energy: -0.465 local terms energy: -260.861507 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -77.656 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -856.357434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.357434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.209205 (E_RNA) where: Base-Base interactions energy: -597.769 where: short stacking energy: -244.094 Base-Backbone interact. energy: -1.928 local terms energy: -258.143556 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -850.364748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.364748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.351460 (E_RNA) where: Base-Base interactions energy: -573.757 where: short stacking energy: -247.671 Base-Backbone interact. energy: -0.533 local terms energy: -278.061204 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -834.763364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.763364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.987716 (E_RNA) where: Base-Base interactions energy: -584.893 where: short stacking energy: -241.720 Base-Backbone interact. energy: -0.966 local terms energy: -249.128826 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -798.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.647231 (E_RNA) where: Base-Base interactions energy: -550.496 where: short stacking energy: -227.262 Base-Backbone interact. energy: 3.538 local terms energy: -252.688788 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -67.057 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -752.469902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.469902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.481539 (E_RNA) where: Base-Base interactions energy: -529.212 where: short stacking energy: -221.347 Base-Backbone interact. energy: 0.254 local terms energy: -224.523929 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -777.596450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.596450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.174205 (E_RNA) where: Base-Base interactions energy: -547.030 where: short stacking energy: -217.524 Base-Backbone interact. energy: 0.248 local terms energy: -231.392349 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -678.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.954356 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -177.701 Base-Backbone interact. energy: 2.672 local terms energy: -203.956782 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -652.720762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.947874 (E_RNA) where: Base-Base interactions energy: -464.980 where: short stacking energy: -171.248 Base-Backbone interact. energy: -1.885 local terms energy: -189.082256 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 3.227 (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: 446 Temperature: 1.350000 Total energy: -591.082609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653884 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.910 local terms energy: -166.937537 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -875.038566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.038566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.358573 (E_RNA) where: Base-Base interactions energy: -597.743 where: short stacking energy: -250.979 Base-Backbone interact. energy: -0.882 local terms energy: -276.733596 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -872.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.784240 (E_RNA) where: Base-Base interactions energy: -611.611 where: short stacking energy: -256.299 Base-Backbone interact. energy: -0.582 local terms energy: -260.591094 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -77.121 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -841.902757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.902757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.543400 (E_RNA) where: Base-Base interactions energy: -586.249 where: short stacking energy: -238.170 Base-Backbone interact. energy: 1.994 local terms energy: -259.288216 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -69.185 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -835.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.116363 (E_RNA) where: Base-Base interactions energy: -585.686 where: short stacking energy: -243.088 Base-Backbone interact. energy: 2.710 local terms energy: -254.140585 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -69.395 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -781.365361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.365361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.299513 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -214.049 Base-Backbone interact. energy: -0.018 local terms energy: -237.849298 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -786.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.070089 (E_RNA) where: Base-Base interactions energy: -534.162 where: short stacking energy: -215.969 Base-Backbone interact. energy: -1.242 local terms energy: -252.666531 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -756.192387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.192387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.446107 (E_RNA) where: Base-Base interactions energy: -514.246 where: short stacking energy: -207.984 Base-Backbone interact. energy: 0.536 local terms energy: -242.783964 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -675.571646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.571646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.749949 (E_RNA) where: Base-Base interactions energy: -461.099 where: short stacking energy: -179.183 Base-Backbone interact. energy: -1.121 local terms energy: -215.529957 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -56.972 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -634.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.688845 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -181.101 Base-Backbone interact. energy: -0.279 local terms energy: -198.123439 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 6.500 (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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -612.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.805627 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -171.544 Base-Backbone interact. energy: 0.301 local terms energy: -194.577385 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -889.888868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.888868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.556499 (E_RNA) where: Base-Base interactions energy: -608.049 where: short stacking energy: -265.897 Base-Backbone interact. energy: -0.374 local terms energy: -282.133992 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -80.939 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: 448 Temperature: 0.950000 Total energy: -858.332715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.332715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.238643 (E_RNA) where: Base-Base interactions energy: -611.941 where: short stacking energy: -254.535 Base-Backbone interact. energy: -0.935 local terms energy: -246.572091 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -825.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.897603 (E_RNA) where: Base-Base interactions energy: -582.566 where: short stacking energy: -247.964 Base-Backbone interact. energy: -0.573 local terms energy: -243.758361 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -816.490354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.490354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.288915 (E_RNA) where: Base-Base interactions energy: -553.543 where: short stacking energy: -236.417 Base-Backbone interact. energy: -1.385 local terms energy: -263.360632 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -803.854867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.854867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.044537 (E_RNA) where: Base-Base interactions energy: -546.011 where: short stacking energy: -215.450 Base-Backbone interact. energy: -0.515 local terms energy: -258.518154 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -61.700 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -768.103220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.103220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.651564 (E_RNA) where: Base-Base interactions energy: -516.936 where: short stacking energy: -210.119 Base-Backbone interact. energy: -0.405 local terms energy: -252.310053 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -57.995 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -759.058350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.058350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.649621 (E_RNA) where: Base-Base interactions energy: -517.737 where: short stacking energy: -212.565 Base-Backbone interact. energy: -0.132 local terms energy: -242.781564 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -66.218 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -663.826109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.826109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.550721 (E_RNA) where: Base-Base interactions energy: -463.311 where: short stacking energy: -197.499 Base-Backbone interact. energy: -0.395 local terms energy: -202.845264 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -649.289867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.289867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.061900 (E_RNA) where: Base-Base interactions energy: -452.059 where: short stacking energy: -184.284 Base-Backbone interact. energy: 2.219 local terms energy: -203.222361 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -592.473533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748129 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -171.448 Base-Backbone interact. energy: -1.782 local terms energy: -185.909711 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 6.275 (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: 449 Temperature: 0.900000 Total energy: -881.317179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.317179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.870637 (E_RNA) where: Base-Base interactions energy: -609.717 where: short stacking energy: -258.512 Base-Backbone interact. energy: -0.758 local terms energy: -272.394974 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -850.921475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.921475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.160511 (E_RNA) where: Base-Base interactions energy: -573.283 where: short stacking energy: -240.833 Base-Backbone interact. energy: -1.425 local terms energy: -276.452756 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -830.037593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.037593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.410815 (E_RNA) where: Base-Base interactions energy: -566.930 where: short stacking energy: -231.030 Base-Backbone interact. energy: -1.225 local terms energy: -262.255535 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -75.203 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: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -835.000413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.000413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.153262 (E_RNA) where: Base-Base interactions energy: -581.813 where: short stacking energy: -239.010 Base-Backbone interact. energy: 0.294 local terms energy: -254.634266 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -69.381 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -803.169454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.169454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.185927 (E_RNA) where: Base-Base interactions energy: -549.737 where: short stacking energy: -231.983 Base-Backbone interact. energy: -0.428 local terms energy: -255.021620 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -69.207 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -779.865363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.865363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.145331 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -224.008 Base-Backbone interact. energy: -0.996 local terms energy: -232.205051 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -58.975 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -758.353409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.353409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.851016 (E_RNA) where: Base-Base interactions energy: -524.964 where: short stacking energy: -215.395 Base-Backbone interact. energy: 0.427 local terms energy: -234.313501 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -671.993437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.993437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.952415 (E_RNA) where: Base-Base interactions energy: -485.128 where: short stacking energy: -206.298 Base-Backbone interact. energy: -0.276 local terms energy: -188.548161 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -54.612 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -638.745037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.745037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.602307 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.017 local terms energy: -202.230703 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -614.303585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300198 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -159.399 Base-Backbone interact. energy: -1.384 local terms energy: -203.454298 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -849.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.283626 (E_RNA) where: Base-Base interactions energy: -576.319 where: short stacking energy: -247.862 Base-Backbone interact. energy: -0.487 local terms energy: -273.477537 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -74.178 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -859.244206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.244206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.047966 (E_RNA) where: Base-Base interactions energy: -590.813 where: short stacking energy: -256.226 Base-Backbone interact. energy: -0.910 local terms energy: -268.324704 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -72.850 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -831.601532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.601532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.087013 (E_RNA) where: Base-Base interactions energy: -570.657 where: short stacking energy: -228.030 Base-Backbone interact. energy: -0.757 local terms energy: -260.673277 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -825.494864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.494864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.922129 (E_RNA) where: Base-Base interactions energy: -565.950 where: short stacking energy: -236.794 Base-Backbone interact. energy: -0.153 local terms energy: -259.818752 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -72.147 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -797.838918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.838918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.359420 (E_RNA) where: Base-Base interactions energy: -547.464 where: short stacking energy: -226.375 Base-Backbone interact. energy: -0.461 local terms energy: -251.434480 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -781.590784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.590784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.918778 (E_RNA) where: Base-Base interactions energy: -536.982 where: short stacking energy: -216.834 Base-Backbone interact. energy: -1.015 local terms energy: -243.922017 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -711.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.652786 (E_RNA) where: Base-Base interactions energy: -487.950 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.452 local terms energy: -224.250268 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -53.564 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -722.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.553433 (E_RNA) where: Base-Base interactions energy: -503.356 where: short stacking energy: -192.223 Base-Backbone interact. energy: -0.914 local terms energy: -219.283333 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -614.083333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.083333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.228469 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -164.328 Base-Backbone interact. energy: 0.049 local terms energy: -195.054250 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -626.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.158909 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.553 local terms energy: -201.397042 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -877.526212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.526212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.612807 (E_RNA) where: Base-Base interactions energy: -597.034 where: short stacking energy: -255.683 Base-Backbone interact. energy: 0.332 local terms energy: -281.910840 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -73.307 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -845.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.151394 (E_RNA) where: Base-Base interactions energy: -581.636 where: short stacking energy: -233.717 Base-Backbone interact. energy: -0.700 local terms energy: -263.815179 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -68.090 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -842.524224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.524224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.226592 (E_RNA) where: Base-Base interactions energy: -577.966 where: short stacking energy: -243.477 Base-Backbone interact. energy: -0.390 local terms energy: -264.870262 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -75.205 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -811.446057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.020345 (E_RNA) where: Base-Base interactions energy: -547.248 where: short stacking energy: -218.229 Base-Backbone interact. energy: -1.342 local terms energy: -263.430818 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -818.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.305209 (E_RNA) where: Base-Base interactions energy: -557.482 where: short stacking energy: -232.461 Base-Backbone interact. energy: -0.831 local terms energy: -260.992220 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -70.911 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -741.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.970566 (E_RNA) where: Base-Base interactions energy: -515.797 where: short stacking energy: -211.394 Base-Backbone interact. energy: -0.530 local terms energy: -226.643386 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -61.343 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -693.151659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.151659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.630310 (E_RNA) where: Base-Base interactions energy: -486.128 where: short stacking energy: -199.403 Base-Backbone interact. energy: 0.631 local terms energy: -210.133165 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 2.479 (S_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: -744.036177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.036177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.872603 (E_RNA) where: Base-Base interactions energy: -526.088 where: short stacking energy: -215.043 Base-Backbone interact. energy: -0.048 local terms energy: -218.737523 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -51.897 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: 451 Temperature: 1.300000 Total energy: -648.389876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.389876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.211969 (E_RNA) where: Base-Base interactions energy: -449.697 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.582 local terms energy: -202.932926 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -622.140942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.537587 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -166.138 Base-Backbone interact. energy: 4.653 local terms energy: -196.606805 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -890.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.273720 (E_RNA) where: Base-Base interactions energy: -619.571 where: short stacking energy: -259.286 Base-Backbone interact. energy: -0.188 local terms energy: -271.514673 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -77.007 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -877.243124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.243124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.849451 (E_RNA) where: Base-Base interactions energy: -617.707 where: short stacking energy: -266.330 Base-Backbone interact. energy: 2.687 local terms energy: -262.829530 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -846.729378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.729378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.775788 (E_RNA) where: Base-Base interactions energy: -588.006 where: short stacking energy: -230.782 Base-Backbone interact. energy: -0.285 local terms energy: -260.484699 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -76.527 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -825.908260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.908260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.998747 (E_RNA) where: Base-Base interactions energy: -560.882 where: short stacking energy: -230.913 Base-Backbone interact. energy: 1.227 local terms energy: -266.344035 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -830.376183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.376183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.502834 (E_RNA) where: Base-Base interactions energy: -587.384 where: short stacking energy: -247.968 Base-Backbone interact. energy: -0.332 local terms energy: -243.786837 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -70.475 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -744.383214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.383214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.198640 (E_RNA) where: Base-Base interactions energy: -506.701 where: short stacking energy: -211.473 Base-Backbone interact. energy: -1.084 local terms energy: -237.414110 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -59.976 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -747.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.274622 (E_RNA) where: Base-Base interactions energy: -530.723 where: short stacking energy: -224.732 Base-Backbone interact. energy: 0.719 local terms energy: -219.270342 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -710.611013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.148944 (E_RNA) where: Base-Base interactions energy: -492.729 where: short stacking energy: -193.702 Base-Backbone interact. energy: 2.182 local terms energy: -223.601874 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -659.527827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.527827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.052389 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -175.365 Base-Backbone interact. energy: -1.893 local terms energy: -218.865606 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -606.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362190 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.733 local terms energy: -191.857693 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -40.172 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -881.965018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.965018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.285366 (E_RNA) where: Base-Base interactions energy: -598.617 where: short stacking energy: -253.373 Base-Backbone interact. energy: -0.237 local terms energy: -283.431034 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -888.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.523413 (E_RNA) where: Base-Base interactions energy: -601.196 where: short stacking energy: -257.184 Base-Backbone interact. energy: 0.105 local terms energy: -288.432171 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -836.086524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.641635 (E_RNA) where: Base-Base interactions energy: -582.259 where: short stacking energy: -219.362 Base-Backbone interact. energy: 0.126 local terms energy: -255.508791 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -64.066 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -826.003257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.003257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.681105 (E_RNA) where: Base-Base interactions energy: -566.414 where: short stacking energy: -224.676 Base-Backbone interact. energy: -0.574 local terms energy: -259.692562 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -819.723601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.723601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.383239 (E_RNA) where: Base-Base interactions energy: -570.853 where: short stacking energy: -245.348 Base-Backbone interact. energy: -0.279 local terms energy: -249.251811 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -774.934235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.934235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.866836 (E_RNA) where: Base-Base interactions energy: -538.276 where: short stacking energy: -228.306 Base-Backbone interact. energy: -1.281 local terms energy: -236.310538 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -732.447877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.447877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.933965 (E_RNA) where: Base-Base interactions energy: -517.620 where: short stacking energy: -205.281 Base-Backbone interact. energy: -1.484 local terms energy: -213.830917 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -649.799615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.799615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.980546 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -171.766 Base-Backbone interact. energy: -3.106 local terms energy: -207.216560 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -688.627557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.627557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.954467 (E_RNA) where: Base-Base interactions energy: -457.745 where: short stacking energy: -208.147 Base-Backbone interact. energy: -1.203 local terms energy: -233.006233 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -65.928 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -660.206925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.206925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.591222 (E_RNA) where: Base-Base interactions energy: -463.961 where: short stacking energy: -176.366 Base-Backbone interact. energy: -1.797 local terms energy: -198.833439 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -50.006 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -877.766036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.766036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.298670 (E_RNA) where: Base-Base interactions energy: -602.963 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.419 local terms energy: -275.916770 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -74.848 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: 454 Temperature: 0.950000 Total energy: -879.956579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.925228 (E_RNA) where: Base-Base interactions energy: -594.056 where: short stacking energy: -251.789 Base-Backbone interact. energy: -1.697 local terms energy: -286.172085 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -82.500 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -879.973681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.973681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.132319 (E_RNA) where: Base-Base interactions energy: -593.482 where: short stacking energy: -256.153 Base-Backbone interact. energy: -0.597 local terms energy: -288.053551 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -78.504 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -817.610603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.610603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.755585 (E_RNA) where: Base-Base interactions energy: -560.769 where: short stacking energy: -239.025 Base-Backbone interact. energy: -0.407 local terms energy: -257.580431 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -66.884 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -788.160437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.160437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.865741 (E_RNA) where: Base-Base interactions energy: -540.484 where: short stacking energy: -226.453 Base-Backbone interact. energy: -0.982 local terms energy: -247.399151 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -66.508 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -799.928339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.928339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.947392 (E_RNA) where: Base-Base interactions energy: -552.615 where: short stacking energy: -236.760 Base-Backbone interact. energy: -0.128 local terms energy: -248.204201 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -741.459006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.986676 (E_RNA) where: Base-Base interactions energy: -515.790 where: short stacking energy: -208.478 Base-Backbone interact. energy: -0.942 local terms energy: -225.255052 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -57.722 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: 454 Temperature: 1.250000 Total energy: -670.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.576737 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -173.516 Base-Backbone interact. energy: -2.313 local terms energy: -203.448805 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -47.997 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -657.860993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.860993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.268785 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -171.914 Base-Backbone interact. energy: 1.608 local terms energy: -234.495748 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -609.076568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724193 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.409 local terms energy: -195.036089 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -875.500904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.500904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.254114 (E_RNA) where: Base-Base interactions energy: -595.412 where: short stacking energy: -238.915 Base-Backbone interact. energy: -1.010 local terms energy: -279.832667 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -70.487 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: 455 Temperature: 0.950000 Total energy: -879.733854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.733854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.574966 (E_RNA) where: Base-Base interactions energy: -595.588 where: short stacking energy: -259.281 Base-Backbone interact. energy: -0.460 local terms energy: -285.526892 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -83.732 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -833.589366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.589366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.552893 (E_RNA) where: Base-Base interactions energy: -573.599 where: short stacking energy: -251.521 Base-Backbone interact. energy: -1.242 local terms energy: -260.711758 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -76.570 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -824.237733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.237733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.171948 (E_RNA) where: Base-Base interactions energy: -568.809 where: short stacking energy: -246.797 Base-Backbone interact. energy: -0.339 local terms energy: -256.024655 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -74.432 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -790.168554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.168554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.763020 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -218.773 Base-Backbone interact. energy: 0.060 local terms energy: -245.029710 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -772.487231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.487231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.689123 (E_RNA) where: Base-Base interactions energy: -532.695 where: short stacking energy: -221.827 Base-Backbone interact. energy: -1.334 local terms energy: -240.659825 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -738.099237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.099237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.822053 (E_RNA) where: Base-Base interactions energy: -507.960 where: short stacking energy: -191.589 Base-Backbone interact. energy: -0.424 local terms energy: -230.437754 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -672.739647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.739647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.917778 (E_RNA) where: Base-Base interactions energy: -457.444 where: short stacking energy: -179.949 Base-Backbone interact. energy: -1.669 local terms energy: -217.804429 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -638.487917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.487917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.627286 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -169.929 Base-Backbone interact. energy: 0.505 local terms energy: -192.879869 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -632.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.248454 (E_RNA) where: Base-Base interactions energy: -444.428 where: short stacking energy: -176.058 Base-Backbone interact. energy: -0.190 local terms energy: -192.630295 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -890.849255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.849255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.141267 (E_RNA) where: Base-Base interactions energy: -619.811 where: short stacking energy: -259.049 Base-Backbone interact. energy: -0.210 local terms energy: -271.119708 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -79.401 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -868.113209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.113209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.664573 (E_RNA) where: Base-Base interactions energy: -590.512 where: short stacking energy: -250.983 Base-Backbone interact. energy: -1.254 local terms energy: -276.898918 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -71.079 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -846.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.372585 (E_RNA) where: Base-Base interactions energy: -575.719 where: short stacking energy: -238.969 Base-Backbone interact. energy: 1.198 local terms energy: -271.851882 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -73.204 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -817.212081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.212081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.081169 (E_RNA) where: Base-Base interactions energy: -558.160 where: short stacking energy: -222.788 Base-Backbone interact. energy: -2.472 local terms energy: -257.449673 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -68.961 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: 456 Temperature: 1.100000 Total energy: -776.932563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.932563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.997628 (E_RNA) where: Base-Base interactions energy: -549.709 where: short stacking energy: -221.946 Base-Backbone interact. energy: -1.118 local terms energy: -227.170171 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -60.684 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -769.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.107108 (E_RNA) where: Base-Base interactions energy: -523.079 where: short stacking energy: -210.585 Base-Backbone interact. energy: -0.498 local terms energy: -246.530188 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -60.334 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -762.183952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.183952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.653605 (E_RNA) where: Base-Base interactions energy: -538.451 where: short stacking energy: -218.776 Base-Backbone interact. energy: -0.235 local terms energy: -223.968465 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -678.268914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.245856 (E_RNA) where: Base-Base interactions energy: -469.310 where: short stacking energy: -187.964 Base-Backbone interact. energy: 0.123 local terms energy: -215.058477 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 5.977 (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: 456 Temperature: 1.300000 Total energy: -648.456457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.456457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.359568 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.893 local terms energy: -196.824591 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -627.547526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.066106 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -162.748 Base-Backbone interact. energy: 1.033 local terms energy: -191.123318 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -48.001 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -908.144430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.144430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.379784 (E_RNA) where: Base-Base interactions energy: -622.050 where: short stacking energy: -264.274 Base-Backbone interact. energy: -1.223 local terms energy: -286.106055 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -79.514 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -860.265403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.265403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.523441 (E_RNA) where: Base-Base interactions energy: -604.492 where: short stacking energy: -244.592 Base-Backbone interact. energy: 0.056 local terms energy: -257.087777 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -70.868 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -836.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.993696 (E_RNA) where: Base-Base interactions energy: -582.815 where: short stacking energy: -232.659 Base-Backbone interact. energy: -1.465 local terms energy: -253.714113 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -69.378 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -825.413665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.413665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.268049 (E_RNA) where: Base-Base interactions energy: -569.152 where: short stacking energy: -247.156 Base-Backbone interact. energy: -0.285 local terms energy: -256.831462 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -77.375 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -785.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.072222 (E_RNA) where: Base-Base interactions energy: -546.780 where: short stacking energy: -214.781 Base-Backbone interact. energy: -1.722 local terms energy: -237.570333 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -57.879 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -758.240245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.866598 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -208.690 Base-Backbone interact. energy: -0.287 local terms energy: -246.964514 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -71.809 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -732.780234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.395393 (E_RNA) where: Base-Base interactions energy: -502.451 where: short stacking energy: -204.704 Base-Backbone interact. energy: 2.629 local terms energy: -233.573480 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -58.875 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -667.942666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.942666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.887514 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -182.747 Base-Backbone interact. energy: 4.974 local terms energy: -201.733130 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -44.234 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -644.974464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.974464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.270512 (E_RNA) where: Base-Base interactions energy: -451.762 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.698 local terms energy: -195.810497 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -616.307044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.307044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.981457 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -165.112 Base-Backbone interact. energy: 1.941 local terms energy: -196.564413 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -902.604827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.604827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.799607 (E_RNA) where: Base-Base interactions energy: -617.401 where: short stacking energy: -264.658 Base-Backbone interact. energy: -1.302 local terms energy: -285.096153 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -85.442 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -889.525754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.525754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.826385 (E_RNA) where: Base-Base interactions energy: -613.364 where: short stacking energy: -243.273 Base-Backbone interact. energy: -0.641 local terms energy: -275.821025 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -849.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.165861 (E_RNA) where: Base-Base interactions energy: -582.551 where: short stacking energy: -236.491 Base-Backbone interact. energy: -2.193 local terms energy: -266.421993 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -820.582366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.582366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.584165 (E_RNA) where: Base-Base interactions energy: -572.890 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.467 local terms energy: -248.227902 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -63.896 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -789.740050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.740050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.181677 (E_RNA) where: Base-Base interactions energy: -545.095 where: short stacking energy: -222.414 Base-Backbone interact. energy: -0.359 local terms energy: -244.727626 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -65.966 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -775.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.696016 (E_RNA) where: Base-Base interactions energy: -525.323 where: short stacking energy: -211.727 Base-Backbone interact. energy: -0.753 local terms energy: -251.619368 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 2.171 (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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -764.515319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.515319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.123786 (E_RNA) where: Base-Base interactions energy: -525.466 where: short stacking energy: -208.090 Base-Backbone interact. energy: -0.773 local terms energy: -238.884726 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -58.917 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: 458 Temperature: 1.250000 Total energy: -662.291208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.291208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.312201 (E_RNA) where: Base-Base interactions energy: -453.145 where: short stacking energy: -179.911 Base-Backbone interact. energy: -1.847 local terms energy: -210.249500 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -627.893356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.893356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.474503 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -167.764 Base-Backbone interact. energy: 2.357 local terms energy: -190.865192 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -631.526586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.526586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.093840 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.552 local terms energy: -190.911133 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -886.478704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.478704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.876259 (E_RNA) where: Base-Base interactions energy: -608.389 where: short stacking energy: -267.320 Base-Backbone interact. energy: 0.022 local terms energy: -278.508446 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -870.853189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.853189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.244101 (E_RNA) where: Base-Base interactions energy: -619.013 where: short stacking energy: -244.564 Base-Backbone interact. energy: -0.074 local terms energy: -252.157759 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -74.003 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -853.151801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.151801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.128632 (E_RNA) where: Base-Base interactions energy: -581.764 where: short stacking energy: -249.499 Base-Backbone interact. energy: 0.813 local terms energy: -273.177982 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -76.186 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -813.545682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.545682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.215342 (E_RNA) where: Base-Base interactions energy: -543.436 where: short stacking energy: -234.054 Base-Backbone interact. energy: 1.090 local terms energy: -271.868804 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -71.064 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -816.269381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.269381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.174864 (E_RNA) where: Base-Base interactions energy: -558.113 where: short stacking energy: -230.929 Base-Backbone interact. energy: -1.110 local terms energy: -259.951879 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -766.837374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.837374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.561416 (E_RNA) where: Base-Base interactions energy: -527.607 where: short stacking energy: -213.735 Base-Backbone interact. energy: -0.403 local terms energy: -239.552163 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -56.093 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -755.257338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.257338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.143743 (E_RNA) where: Base-Base interactions energy: -523.540 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.600 local terms energy: -232.004041 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -62.599 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -627.775008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.775008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.624702 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -159.888 Base-Backbone interact. energy: 0.221 local terms energy: -206.432155 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 4.850 (S_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: 459 Temperature: 1.300000 Total energy: -621.813634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.813634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.988493 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -165.000 Base-Backbone interact. energy: 1.928 local terms energy: -190.513249 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -621.767694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.767694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.901437 (E_RNA) where: Base-Base interactions energy: -451.257 where: short stacking energy: -181.060 Base-Backbone interact. energy: -0.136 local terms energy: -174.508486 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.663 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -891.048779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.048779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.856951 (E_RNA) where: Base-Base interactions energy: -589.604 where: short stacking energy: -248.076 Base-Backbone interact. energy: -0.664 local terms energy: -302.589000 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -75.739 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -869.445342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.445342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.872246 (E_RNA) where: Base-Base interactions energy: -597.316 where: short stacking energy: -258.335 Base-Backbone interact. energy: -0.049 local terms energy: -273.506920 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -79.105 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -838.872756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.872756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.608138 (E_RNA) where: Base-Base interactions energy: -560.308 where: short stacking energy: -240.441 Base-Backbone interact. energy: 0.799 local terms energy: -280.098755 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -74.411 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -822.263878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.263878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.047606 (E_RNA) where: Base-Base interactions energy: -552.280 where: short stacking energy: -227.832 Base-Backbone interact. energy: -0.172 local terms energy: -270.595817 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -71.882 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -787.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.239356 (E_RNA) where: Base-Base interactions energy: -547.073 where: short stacking energy: -212.296 Base-Backbone interact. energy: 0.875 local terms energy: -242.041319 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -63.276 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -790.370741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.370741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.925837 (E_RNA) where: Base-Base interactions energy: -556.851 where: short stacking energy: -238.558 Base-Backbone interact. energy: 1.297 local terms energy: -236.371388 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -70.106 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -782.051255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.051255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.572192 (E_RNA) where: Base-Base interactions energy: -558.644 where: short stacking energy: -228.482 Base-Backbone interact. energy: 1.045 local terms energy: -226.973164 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -651.942417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.942417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.001680 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -180.617 Base-Backbone interact. energy: -3.489 local terms energy: -208.366863 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -662.519455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.073911 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -177.610 Base-Backbone interact. energy: -2.448 local terms energy: -197.870140 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -636.011853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.011853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.554458 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -169.129 Base-Backbone interact. energy: 2.909 local terms energy: -200.519390 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -906.214054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.214054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.815920 (E_RNA) where: Base-Base interactions energy: -619.483 where: short stacking energy: -256.616 Base-Backbone interact. energy: -0.841 local terms energy: -286.491781 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -77.584 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -885.740095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.740095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.007727 (E_RNA) where: Base-Base interactions energy: -603.166 where: short stacking energy: -259.520 Base-Backbone interact. energy: -0.045 local terms energy: -282.796841 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -79.663 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -825.831248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.831248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.466190 (E_RNA) where: Base-Base interactions energy: -557.581 where: short stacking energy: -229.304 Base-Backbone interact. energy: -0.586 local terms energy: -268.298237 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -67.898 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -813.155397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.155397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.510093 (E_RNA) where: Base-Base interactions energy: -551.899 where: short stacking energy: -235.544 Base-Backbone interact. energy: 2.719 local terms energy: -264.330299 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -74.094 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -790.114430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.114430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.660295 (E_RNA) where: Base-Base interactions energy: -560.374 where: short stacking energy: -218.642 Base-Backbone interact. energy: 0.845 local terms energy: -231.130687 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -784.145448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.145448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.568498 (E_RNA) where: Base-Base interactions energy: -538.632 where: short stacking energy: -217.140 Base-Backbone interact. energy: 0.597 local terms energy: -247.533902 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -64.402 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -750.714870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.714870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.207060 (E_RNA) where: Base-Base interactions energy: -536.762 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.708 local terms energy: -214.737179 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -59.828 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -682.004832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.004832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.326488 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.585 local terms energy: -202.865207 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -631.943182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.943182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.119436 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.503 local terms energy: -214.103941 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -597.447666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699337 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.509 local terms energy: -192.768265 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -905.670729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.670729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.528780 (E_RNA) where: Base-Base interactions energy: -623.787 where: short stacking energy: -267.201 Base-Backbone interact. energy: -1.466 local terms energy: -281.276277 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -81.022 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -870.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.689835 (E_RNA) where: Base-Base interactions energy: -594.196 where: short stacking energy: -249.114 Base-Backbone interact. energy: -0.223 local terms energy: -276.270841 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -845.701178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.701178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.516168 (E_RNA) where: Base-Base interactions energy: -570.903 where: short stacking energy: -239.273 Base-Backbone interact. energy: -0.281 local terms energy: -275.332450 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -72.850 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -817.731793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.731793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.249321 (E_RNA) where: Base-Base interactions energy: -568.432 where: short stacking energy: -225.804 Base-Backbone interact. energy: -0.740 local terms energy: -249.076537 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -785.710388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.710388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.337622 (E_RNA) where: Base-Base interactions energy: -542.195 where: short stacking energy: -212.139 Base-Backbone interact. energy: 0.177 local terms energy: -244.319292 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -63.352 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -768.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.913403 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -213.074 Base-Backbone interact. energy: 0.489 local terms energy: -259.001370 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 1.767 (S_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: 462 Temperature: 1.200000 Total energy: -764.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.374025 (E_RNA) where: Base-Base interactions energy: -532.424 where: short stacking energy: -210.274 Base-Backbone interact. energy: 1.186 local terms energy: -234.136651 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -67.182 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -684.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.924307 (E_RNA) where: Base-Base interactions energy: -487.182 where: short stacking energy: -185.418 Base-Backbone interact. energy: -1.116 local terms energy: -196.626527 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -622.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.431069 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.426 local terms energy: -202.455909 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -628.392007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.392007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.885081 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.941 local terms energy: -179.378535 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -901.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.505134 (E_RNA) where: Base-Base interactions energy: -607.494 where: short stacking energy: -269.262 Base-Backbone interact. energy: -0.463 local terms energy: -294.547957 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -83.792 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -864.918469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.918469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.108912 (E_RNA) where: Base-Base interactions energy: -592.219 where: short stacking energy: -237.135 Base-Backbone interact. energy: 0.058 local terms energy: -273.947961 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -72.705 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -848.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.038541 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -241.682 Base-Backbone interact. energy: -0.386 local terms energy: -261.851725 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -815.043220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.043220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.663635 (E_RNA) where: Base-Base interactions energy: -561.513 where: short stacking energy: -231.405 Base-Backbone interact. energy: -0.382 local terms energy: -256.768718 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -806.396329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.396329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.190468 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -227.520 Base-Backbone interact. energy: 1.198 local terms energy: -251.422280 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -66.351 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -786.327553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.327553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.282809 (E_RNA) where: Base-Base interactions energy: -533.031 where: short stacking energy: -230.472 Base-Backbone interact. energy: -0.447 local terms energy: -253.804274 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -70.226 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -765.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.666983 (E_RNA) where: Base-Base interactions energy: -527.397 where: short stacking energy: -205.365 Base-Backbone interact. energy: 0.782 local terms energy: -240.051886 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -56.456 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -686.195684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.195684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.708341 (E_RNA) where: Base-Base interactions energy: -487.566 where: short stacking energy: -182.069 Base-Backbone interact. energy: 0.042 local terms energy: -199.184429 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -641.757208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.757208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.004524 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.982 local terms energy: -201.330050 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -603.001788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.460169 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -154.984 Base-Backbone interact. energy: -1.022 local terms energy: -200.587493 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -901.788628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.788628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.561829 (E_RNA) where: Base-Base interactions energy: -619.549 where: short stacking energy: -272.173 Base-Backbone interact. energy: -0.202 local terms energy: -283.810857 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 1.773 (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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -882.364351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.364351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.105153 (E_RNA) where: Base-Base interactions energy: -599.542 where: short stacking energy: -257.772 Base-Backbone interact. energy: -1.549 local terms energy: -282.014166 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -75.294 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -853.601749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.855777 (E_RNA) where: Base-Base interactions energy: -575.584 where: short stacking energy: -251.202 Base-Backbone interact. energy: -0.475 local terms energy: -277.796760 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -821.521055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.166560 (E_RNA) where: Base-Base interactions energy: -579.413 where: short stacking energy: -239.391 Base-Backbone interact. energy: 0.070 local terms energy: -242.823912 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -71.839 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -829.952122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.952122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.602880 (E_RNA) where: Base-Base interactions energy: -583.461 where: short stacking energy: -227.142 Base-Backbone interact. energy: 0.115 local terms energy: -248.256869 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -68.581 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -784.240504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.240504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.638545 (E_RNA) where: Base-Base interactions energy: -532.583 where: short stacking energy: -219.322 Base-Backbone interact. energy: -0.971 local terms energy: -252.084326 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -66.090 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -792.032295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.032295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.364796 (E_RNA) where: Base-Base interactions energy: -549.439 where: short stacking energy: -224.086 Base-Backbone interact. energy: -0.660 local terms energy: -242.265443 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -685.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.905040 (E_RNA) where: Base-Base interactions energy: -477.177 where: short stacking energy: -180.810 Base-Backbone interact. energy: -0.256 local terms energy: -208.471422 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -618.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003521 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -161.402 Base-Backbone interact. energy: 2.107 local terms energy: -195.504450 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -579.610159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005701 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.666 local terms energy: -173.314917 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.978 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -892.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.192296 (E_RNA) where: Base-Base interactions energy: -613.579 where: short stacking energy: -268.465 Base-Backbone interact. energy: -1.487 local terms energy: -279.816941 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: 1.695 (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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -863.537555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.537555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.953290 (E_RNA) where: Base-Base interactions energy: -581.386 where: short stacking energy: -243.279 Base-Backbone interact. energy: -0.788 local terms energy: -282.778989 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -78.159 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -832.147538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.147538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.761213 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -234.703 Base-Backbone interact. energy: -0.570 local terms energy: -255.876914 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -61.083 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -824.370350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.370350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.318451 (E_RNA) where: Base-Base interactions energy: -565.132 where: short stacking energy: -231.403 Base-Backbone interact. energy: -0.415 local terms energy: -259.771352 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -69.988 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -802.582807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.582807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.177405 (E_RNA) where: Base-Base interactions energy: -555.763 where: short stacking energy: -229.156 Base-Backbone interact. energy: -0.031 local terms energy: -247.384195 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -781.062849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.925340 (E_RNA) where: Base-Base interactions energy: -555.776 where: short stacking energy: -227.491 Base-Backbone interact. energy: -1.431 local terms energy: -225.718707 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -68.055 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -748.390267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.795009 (E_RNA) where: Base-Base interactions energy: -539.758 where: short stacking energy: -215.503 Base-Backbone interact. energy: -1.587 local terms energy: -207.450223 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -647.555971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.555971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.025080 (E_RNA) where: Base-Base interactions energy: -452.341 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.530 local terms energy: -201.706412 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -671.449276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.449276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.485520 (E_RNA) where: Base-Base interactions energy: -466.749 where: short stacking energy: -181.490 Base-Backbone interact. energy: -0.085 local terms energy: -205.651584 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -611.971187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.750499 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.938 local terms energy: -190.862639 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -888.194611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.194611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.522626 (E_RNA) where: Base-Base interactions energy: -594.736 where: short stacking energy: -256.553 Base-Backbone interact. energy: -1.421 local terms energy: -292.365110 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -882.459368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.459368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.001580 (E_RNA) where: Base-Base interactions energy: -609.181 where: short stacking energy: -246.477 Base-Backbone interact. energy: -0.377 local terms energy: -273.442790 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -79.052 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: 466 Temperature: 1.000000 Total energy: -836.122401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.122401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.013713 (E_RNA) where: Base-Base interactions energy: -585.110 where: short stacking energy: -221.118 Base-Backbone interact. energy: 0.971 local terms energy: -252.874864 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -65.150 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -796.361547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.361547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.151385 (E_RNA) where: Base-Base interactions energy: -553.746 where: short stacking energy: -218.825 Base-Backbone interact. energy: -2.026 local terms energy: -241.379289 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -60.916 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -795.474092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.474092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.641815 (E_RNA) where: Base-Base interactions energy: -537.285 where: short stacking energy: -216.084 Base-Backbone interact. energy: -1.282 local terms energy: -258.074913 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -63.506 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: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -756.889983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.889983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.934680 (E_RNA) where: Base-Base interactions energy: -529.767 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.593 local terms energy: -228.574731 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -685.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.967346 (E_RNA) where: Base-Base interactions energy: -475.592 where: short stacking energy: -189.264 Base-Backbone interact. energy: 6.111 local terms energy: -217.486475 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -45.358 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -747.769064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.769064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.895721 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -198.063 Base-Backbone interact. energy: 0.143 local terms energy: -240.899976 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -57.889 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -618.843438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.843438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.270799 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -153.626 Base-Backbone interact. energy: -2.670 local terms energy: -192.707236 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 2.427 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -658.927623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.927623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567128 (E_RNA) where: Base-Base interactions energy: -472.330 where: short stacking energy: -184.062 Base-Backbone interact. energy: 0.533 local terms energy: -187.769859 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -40.897 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -868.324077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.324077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.690271 (E_RNA) where: Base-Base interactions energy: -599.098 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.689 local terms energy: -270.990951 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -874.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.589871 (E_RNA) where: Base-Base interactions energy: -607.450 where: short stacking energy: -264.194 Base-Backbone interact. energy: -1.046 local terms energy: -267.093888 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -75.911 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -825.447516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.447516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.616874 (E_RNA) where: Base-Base interactions energy: -562.041 where: short stacking energy: -230.216 Base-Backbone interact. energy: -0.353 local terms energy: -264.223398 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -65.343 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -802.392740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.392740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.150873 (E_RNA) where: Base-Base interactions energy: -554.897 where: short stacking energy: -212.698 Base-Backbone interact. energy: -0.525 local terms energy: -247.728432 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -781.145916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.145916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.432577 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -213.836 Base-Backbone interact. energy: -0.716 local terms energy: -238.679064 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -795.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.434668 (E_RNA) where: Base-Base interactions energy: -552.219 where: short stacking energy: -231.470 Base-Backbone interact. energy: 1.419 local terms energy: -245.634720 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -728.658779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.032959 (E_RNA) where: Base-Base interactions energy: -505.124 where: short stacking energy: -201.401 Base-Backbone interact. energy: 2.196 local terms energy: -227.105836 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -52.164 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -744.936061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.936061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.842284 (E_RNA) where: Base-Base interactions energy: -528.416 where: short stacking energy: -213.339 Base-Backbone interact. energy: -0.200 local terms energy: -217.225713 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -51.233 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -647.531942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249973 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -186.043 Base-Backbone interact. energy: -1.341 local terms energy: -189.816878 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -47.143 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: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -648.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.695492 (E_RNA) where: Base-Base interactions energy: -464.366 where: short stacking energy: -165.338 Base-Backbone interact. energy: -2.020 local terms energy: -182.309625 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -34.912 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -894.672250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.672250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.081772 (E_RNA) where: Base-Base interactions energy: -617.021 where: short stacking energy: -247.801 Base-Backbone interact. energy: -0.975 local terms energy: -277.085720 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -873.600920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.600920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.137336 (E_RNA) where: Base-Base interactions energy: -590.315 where: short stacking energy: -250.449 Base-Backbone interact. energy: -0.495 local terms energy: -284.114628 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -822.561867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.561867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.240989 (E_RNA) where: Base-Base interactions energy: -562.228 where: short stacking energy: -219.180 Base-Backbone interact. energy: -0.702 local terms energy: -260.310589 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -67.658 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -817.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.044655 (E_RNA) where: Base-Base interactions energy: -556.678 where: short stacking energy: -237.019 Base-Backbone interact. energy: -2.314 local terms energy: -260.052807 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -792.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.271197 (E_RNA) where: Base-Base interactions energy: -547.840 where: short stacking energy: -218.704 Base-Backbone interact. energy: -0.913 local terms energy: -245.517892 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -58.457 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -777.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.868494 (E_RNA) where: Base-Base interactions energy: -536.545 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.657 local terms energy: -240.666836 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -60.378 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: 468 Temperature: 1.200000 Total energy: -744.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.595002 (E_RNA) where: Base-Base interactions energy: -510.623 where: short stacking energy: -201.180 Base-Backbone interact. energy: -0.862 local terms energy: -234.109937 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -54.993 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -673.604896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.604896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234274 (E_RNA) where: Base-Base interactions energy: -468.121 where: short stacking energy: -186.367 Base-Backbone interact. energy: -1.588 local terms energy: -205.525379 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -680.222560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.222560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.107691 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -189.184 Base-Backbone interact. energy: 1.633 local terms energy: -205.995889 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -608.354255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115655 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -151.447 Base-Backbone interact. energy: 0.245 local terms energy: -190.993616 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -900.447126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.447126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.786307 (E_RNA) where: Base-Base interactions energy: -622.635 where: short stacking energy: -251.638 Base-Backbone interact. energy: -0.735 local terms energy: -277.415766 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -861.850571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.850571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.296096 (E_RNA) where: Base-Base interactions energy: -585.316 where: short stacking energy: -249.514 Base-Backbone interact. energy: -0.274 local terms energy: -278.805955 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -843.474155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.474155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.927845 (E_RNA) where: Base-Base interactions energy: -576.018 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.948 local terms energy: -267.961723 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -75.167 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -842.096870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.096870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.239150 (E_RNA) where: Base-Base interactions energy: -574.047 where: short stacking energy: -241.654 Base-Backbone interact. energy: -0.392 local terms energy: -268.799632 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -75.874 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -814.839874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.839874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.454742 (E_RNA) where: Base-Base interactions energy: -566.105 where: short stacking energy: -231.988 Base-Backbone interact. energy: -0.302 local terms energy: -249.047493 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -71.545 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -782.970484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.970484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.830722 (E_RNA) where: Base-Base interactions energy: -554.285 where: short stacking energy: -224.584 Base-Backbone interact. energy: 0.723 local terms energy: -230.268271 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -759.097287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.860764 (E_RNA) where: Base-Base interactions energy: -540.153 where: short stacking energy: -217.302 Base-Backbone interact. energy: 0.878 local terms energy: -221.585843 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -681.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.057136 (E_RNA) where: Base-Base interactions energy: -477.535 where: short stacking energy: -180.986 Base-Backbone interact. energy: -0.014 local terms energy: -204.507939 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -46.622 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -627.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.491290 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.028 local terms energy: -236.387422 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 18.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -609.716764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.716764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509444 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.266 local terms energy: -180.077174 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -883.594841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.594841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.353339 (E_RNA) where: Base-Base interactions energy: -603.727 where: short stacking energy: -250.890 Base-Backbone interact. energy: -1.603 local terms energy: -279.812114 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -870.376239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.376239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.191745 (E_RNA) where: Base-Base interactions energy: -590.393 where: short stacking energy: -238.664 Base-Backbone interact. energy: -0.422 local terms energy: -280.376701 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -67.347 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -838.339188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.339188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.609631 (E_RNA) where: Base-Base interactions energy: -590.986 where: short stacking energy: -238.222 Base-Backbone interact. energy: 0.036 local terms energy: -249.659332 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -835.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.015938 (E_RNA) where: Base-Base interactions energy: -572.765 where: short stacking energy: -237.938 Base-Backbone interact. energy: -0.541 local terms energy: -263.710437 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -74.923 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -799.205370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.205370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.966176 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -229.053 Base-Backbone interact. energy: -0.078 local terms energy: -242.865351 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -77.238 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -791.842850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.842850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.782546 (E_RNA) where: Base-Base interactions energy: -550.318 where: short stacking energy: -237.718 Base-Backbone interact. energy: -0.231 local terms energy: -242.233720 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -62.926 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -724.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.905489 (E_RNA) where: Base-Base interactions energy: -497.020 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.741 local terms energy: -229.144198 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -52.646 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -691.450587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.450587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.335232 (E_RNA) where: Base-Base interactions energy: -469.307 where: short stacking energy: -174.651 Base-Backbone interact. energy: 0.347 local terms energy: -223.375446 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -41.550 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -594.332439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993889 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -149.793 Base-Backbone interact. energy: -1.073 local terms energy: -181.854043 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 6.661 (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: 470 Temperature: 1.350000 Total energy: -609.048869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.541626 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -162.017 Base-Backbone interact. energy: -1.301 local terms energy: -196.234425 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -883.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.497628 (E_RNA) where: Base-Base interactions energy: -609.805 where: short stacking energy: -258.809 Base-Backbone interact. energy: -1.052 local terms energy: -274.814753 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -872.787521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.787521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.035667 (E_RNA) where: Base-Base interactions energy: -601.214 where: short stacking energy: -258.174 Base-Backbone interact. energy: -1.085 local terms energy: -271.736495 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -76.519 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: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -831.113904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.113904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.248300 (E_RNA) where: Base-Base interactions energy: -569.635 where: short stacking energy: -227.096 Base-Backbone interact. energy: -0.466 local terms energy: -263.147006 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -67.719 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -840.480651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.480651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.917182 (E_RNA) where: Base-Base interactions energy: -577.429 where: short stacking energy: -249.473 Base-Backbone interact. energy: -0.160 local terms energy: -263.327378 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -77.475 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -787.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.264914 (E_RNA) where: Base-Base interactions energy: -557.259 where: short stacking energy: -223.915 Base-Backbone interact. energy: 3.682 local terms energy: -235.688653 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -66.665 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -783.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.542069 (E_RNA) where: Base-Base interactions energy: -537.646 where: short stacking energy: -209.401 Base-Backbone interact. energy: -0.238 local terms energy: -248.770587 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -719.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.718005 (E_RNA) where: Base-Base interactions energy: -504.431 where: short stacking energy: -193.433 Base-Backbone interact. energy: 1.356 local terms energy: -217.643022 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -56.789 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -719.967117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.967117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.540154 (E_RNA) where: Base-Base interactions energy: -486.008 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.574 local terms energy: -233.958118 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -58.700 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -608.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.898760 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -166.703 Base-Backbone interact. energy: 0.883 local terms energy: -194.927173 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 10.240 (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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -576.953284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551938 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -149.458 Base-Backbone interact. energy: 1.552 local terms energy: -184.319068 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -884.018938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.018938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.207658 (E_RNA) where: Base-Base interactions energy: -596.520 where: short stacking energy: -252.435 Base-Backbone interact. energy: -0.521 local terms energy: -288.166621 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -76.624 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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -863.457375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.457375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.465109 (E_RNA) where: Base-Base interactions energy: -590.137 where: short stacking energy: -250.412 Base-Backbone interact. energy: -0.549 local terms energy: -274.779387 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -73.097 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -835.478219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.478219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.162230 (E_RNA) where: Base-Base interactions energy: -575.952 where: short stacking energy: -219.905 Base-Backbone interact. energy: -0.886 local terms energy: -259.324794 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -70.526 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -818.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.985858 (E_RNA) where: Base-Base interactions energy: -575.364 where: short stacking energy: -244.094 Base-Backbone interact. energy: 0.863 local terms energy: -245.484326 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -66.761 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -773.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.646645 (E_RNA) where: Base-Base interactions energy: -527.910 where: short stacking energy: -211.189 Base-Backbone interact. energy: 1.267 local terms energy: -248.003350 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -65.554 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -788.506517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.506517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.948042 (E_RNA) where: Base-Base interactions energy: -545.926 where: short stacking energy: -221.467 Base-Backbone interact. energy: 1.537 local terms energy: -244.558820 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -722.414072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.414072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.902018 (E_RNA) where: Base-Base interactions energy: -518.836 where: short stacking energy: -210.586 Base-Backbone interact. energy: -0.463 local terms energy: -203.603336 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -729.382343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.382343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.380524 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -214.631 Base-Backbone interact. energy: -1.138 local terms energy: -197.949321 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -62.372 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -632.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458304 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -153.361 Base-Backbone interact. energy: 2.193 local terms energy: -202.865322 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -564.321867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111506 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.337 local terms energy: -180.091150 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -880.322457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.322457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428614 (E_RNA) where: Base-Base interactions energy: -600.863 where: short stacking energy: -258.398 Base-Backbone interact. energy: -0.188 local terms energy: -281.378114 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -76.022 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -874.552571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.552571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.735200 (E_RNA) where: Base-Base interactions energy: -606.292 where: short stacking energy: -261.226 Base-Backbone interact. energy: -0.440 local terms energy: -270.003472 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -842.041427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.041427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.732257 (E_RNA) where: Base-Base interactions energy: -587.337 where: short stacking energy: -233.215 Base-Backbone interact. energy: 0.044 local terms energy: -255.439283 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -64.580 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -818.594200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.594200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.087865 (E_RNA) where: Base-Base interactions energy: -558.790 where: short stacking energy: -234.062 Base-Backbone interact. energy: 1.649 local terms energy: -263.946938 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -806.096323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.651344 (E_RNA) where: Base-Base interactions energy: -559.545 where: short stacking energy: -237.198 Base-Backbone interact. energy: -0.119 local terms energy: -247.987374 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -67.559 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -747.422353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.422353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.679268 (E_RNA) where: Base-Base interactions energy: -501.335 where: short stacking energy: -202.248 Base-Backbone interact. energy: -0.322 local terms energy: -247.022824 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -742.994643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.994643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.307588 (E_RNA) where: Base-Base interactions energy: -518.910 where: short stacking energy: -213.533 Base-Backbone interact. energy: -0.689 local terms energy: -223.708934 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -748.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.613967 (E_RNA) where: Base-Base interactions energy: -530.092 where: short stacking energy: -202.672 Base-Backbone interact. energy: -0.429 local terms energy: -219.093090 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -61.000 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -643.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.955329 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -171.272 Base-Backbone interact. energy: 0.029 local terms energy: -206.213485 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -585.189175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037371 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -150.963 Base-Backbone interact. energy: 1.201 local terms energy: -187.993034 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 8.848 (S_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: 474 Temperature: 0.900000 Total energy: -907.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.064997 (E_RNA) where: Base-Base interactions energy: -618.954 where: short stacking energy: -266.429 Base-Backbone interact. energy: -0.124 local terms energy: -289.986945 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -78.945 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -873.967452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.967452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.912033 (E_RNA) where: Base-Base interactions energy: -594.379 where: short stacking energy: -252.688 Base-Backbone interact. energy: 1.347 local terms energy: -283.098468 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -842.835515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.220171 (E_RNA) where: Base-Base interactions energy: -579.541 where: short stacking energy: -248.480 Base-Backbone interact. energy: -0.487 local terms energy: -264.191634 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -844.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.191173 (E_RNA) where: Base-Base interactions energy: -577.262 where: short stacking energy: -255.286 Base-Backbone interact. energy: -2.207 local terms energy: -266.722290 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -74.966 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -779.568555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.568555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.851860 (E_RNA) where: Base-Base interactions energy: -542.313 where: short stacking energy: -214.698 Base-Backbone interact. energy: -0.995 local terms energy: -237.544586 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -69.211 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -759.787581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.192626 (E_RNA) where: Base-Base interactions energy: -514.511 where: short stacking energy: -206.705 Base-Backbone interact. energy: -1.180 local terms energy: -246.501228 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 2.405 (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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -738.787522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.787522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.172029 (E_RNA) where: Base-Base interactions energy: -527.967 where: short stacking energy: -207.477 Base-Backbone interact. energy: -1.527 local terms energy: -209.677856 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -747.293823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.293823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.723440 (E_RNA) where: Base-Base interactions energy: -536.278 where: short stacking energy: -208.668 Base-Backbone interact. energy: 0.386 local terms energy: -212.832079 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -61.145 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -633.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.870398 (E_RNA) where: Base-Base interactions energy: -455.107 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.689 local terms energy: -183.075159 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -39.218 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -630.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.544865 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.914 local terms energy: -189.070904 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -874.558716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.558716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.807801 (E_RNA) where: Base-Base interactions energy: -592.963 where: short stacking energy: -248.910 Base-Backbone interact. energy: -0.725 local terms energy: -282.120012 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -76.944 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -862.249029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.249029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.790084 (E_RNA) where: Base-Base interactions energy: -589.005 where: short stacking energy: -253.462 Base-Backbone interact. energy: 0.150 local terms energy: -275.934915 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -846.051106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.051106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.390888 (E_RNA) where: Base-Base interactions energy: -592.624 where: short stacking energy: -259.279 Base-Backbone interact. energy: 2.944 local terms energy: -256.711156 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -824.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.042044 (E_RNA) where: Base-Base interactions energy: -579.316 where: short stacking energy: -241.150 Base-Backbone interact. energy: 0.183 local terms energy: -245.909333 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -71.586 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -778.285051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.975650 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -202.476 Base-Backbone interact. energy: 1.283 local terms energy: -239.145587 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -58.257 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: 475 Temperature: 1.150000 Total energy: -759.890165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.890165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.123184 (E_RNA) where: Base-Base interactions energy: -526.459 where: short stacking energy: -211.536 Base-Backbone interact. energy: -0.057 local terms energy: -234.606800 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -64.242 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: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -735.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.804519 (E_RNA) where: Base-Base interactions energy: -513.177 where: short stacking energy: -192.775 Base-Backbone interact. energy: -0.985 local terms energy: -221.642206 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -726.841181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.841181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.553348 (E_RNA) where: Base-Base interactions energy: -514.920 where: short stacking energy: -204.294 Base-Backbone interact. energy: 0.300 local terms energy: -212.933187 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -54.365 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -671.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.371520 (E_RNA) where: Base-Base interactions energy: -474.732 where: short stacking energy: -182.369 Base-Backbone interact. energy: 0.899 local terms energy: -203.538487 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 5.439 (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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -597.755278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950483 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -161.318 Base-Backbone interact. energy: 6.979 local terms energy: -187.017541 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 7.195 (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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -904.104790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.104790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.551256 (E_RNA) where: Base-Base interactions energy: -624.719 where: short stacking energy: -273.255 Base-Backbone interact. energy: -0.738 local terms energy: -279.094184 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -76.351 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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -878.048377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.048377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.322590 (E_RNA) where: Base-Base interactions energy: -596.728 where: short stacking energy: -259.190 Base-Backbone interact. energy: 1.672 local terms energy: -283.267187 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -79.565 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -849.632976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.632976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.495745 (E_RNA) where: Base-Base interactions energy: -571.508 where: short stacking energy: -239.132 Base-Backbone interact. energy: -2.292 local terms energy: -276.695547 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -73.052 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -827.551514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.551514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.899259 (E_RNA) where: Base-Base interactions energy: -571.797 where: short stacking energy: -235.845 Base-Backbone interact. energy: 1.086 local terms energy: -257.187843 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -784.080205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.080205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.796313 (E_RNA) where: Base-Base interactions energy: -546.902 where: short stacking energy: -225.976 Base-Backbone interact. energy: -0.764 local terms energy: -237.129731 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -772.937389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.937389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.279645 (E_RNA) where: Base-Base interactions energy: -533.779 where: short stacking energy: -224.222 Base-Backbone interact. energy: -0.431 local terms energy: -240.070087 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -59.951 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -759.363320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.363320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.272223 (E_RNA) where: Base-Base interactions energy: -527.805 where: short stacking energy: -203.191 Base-Backbone interact. energy: -0.233 local terms energy: -232.233615 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -60.183 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -760.801043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.801043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.250669 (E_RNA) where: Base-Base interactions energy: -516.392 where: short stacking energy: -206.072 Base-Backbone interact. energy: 0.288 local terms energy: -246.147008 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -58.706 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -660.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.893130 (E_RNA) where: Base-Base interactions energy: -469.810 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.700 local terms energy: -191.382857 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -49.526 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -630.901852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.901852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.022981 (E_RNA) where: Base-Base interactions energy: -450.041 where: short stacking energy: -164.707 Base-Backbone interact. energy: -1.514 local terms energy: -182.467851 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -912.875876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.875876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.348994 (E_RNA) where: Base-Base interactions energy: -625.896 where: short stacking energy: -266.215 Base-Backbone interact. energy: -1.146 local terms energy: -287.307064 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -82.162 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: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -877.983348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.983348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.032593 (E_RNA) where: Base-Base interactions energy: -617.115 where: short stacking energy: -260.604 Base-Backbone interact. energy: 0.696 local terms energy: -262.613367 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -77.217 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -857.388856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.388856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.116007 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -239.737 Base-Backbone interact. energy: 0.197 local terms energy: -256.818399 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -74.173 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -816.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.918390 (E_RNA) where: Base-Base interactions energy: -556.303 where: short stacking energy: -242.882 Base-Backbone interact. energy: -0.235 local terms energy: -261.379998 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -67.948 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -798.704786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.704786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.077871 (E_RNA) where: Base-Base interactions energy: -547.060 where: short stacking energy: -216.748 Base-Backbone interact. energy: -1.312 local terms energy: -251.705533 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -759.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.991964 (E_RNA) where: Base-Base interactions energy: -527.823 where: short stacking energy: -202.174 Base-Backbone interact. energy: 1.734 local terms energy: -234.902082 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -760.149023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.149023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.017661 (E_RNA) where: Base-Base interactions energy: -524.584 where: short stacking energy: -201.693 Base-Backbone interact. energy: -1.208 local terms energy: -235.225355 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -747.366196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.366196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.928182 (E_RNA) where: Base-Base interactions energy: -527.564 where: short stacking energy: -215.869 Base-Backbone interact. energy: -0.618 local terms energy: -219.745543 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -652.816086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.816086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.945949 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -195.803 Base-Backbone interact. energy: -1.088 local terms energy: -203.733794 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.408 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -597.229536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729841 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.347 local terms energy: -190.670144 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -29.184 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -904.913958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.913958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.478014 (E_RNA) where: Base-Base interactions energy: -613.904 where: short stacking energy: -260.597 Base-Backbone interact. energy: -0.294 local terms energy: -291.280261 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -867.793799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.133544 (E_RNA) where: Base-Base interactions energy: -595.383 where: short stacking energy: -238.142 Base-Backbone interact. energy: -1.036 local terms energy: -271.714705 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -835.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.838110 (E_RNA) where: Base-Base interactions energy: -580.691 where: short stacking energy: -244.962 Base-Backbone interact. energy: -1.166 local terms energy: -254.981066 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -853.312489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.312489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.625369 (E_RNA) where: Base-Base interactions energy: -586.194 where: short stacking energy: -245.117 Base-Backbone interact. energy: -0.666 local terms energy: -266.765310 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -81.815 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -794.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.360588 (E_RNA) where: Base-Base interactions energy: -545.718 where: short stacking energy: -227.015 Base-Backbone interact. energy: -0.672 local terms energy: -249.279612 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -777.387115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.387115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.774892 (E_RNA) where: Base-Base interactions energy: -531.780 where: short stacking energy: -213.874 Base-Backbone interact. energy: 0.401 local terms energy: -246.395874 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -779.101068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.101068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.272452 (E_RNA) where: Base-Base interactions energy: -538.177 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.157 local terms energy: -241.939043 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -63.107 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -750.136973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.136973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.781654 (E_RNA) where: Base-Base interactions energy: -529.092 where: short stacking energy: -221.015 Base-Backbone interact. energy: -0.256 local terms energy: -222.433940 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -65.026 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -673.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.184957 (E_RNA) where: Base-Base interactions energy: -469.487 where: short stacking energy: -182.126 Base-Backbone interact. energy: -2.157 local terms energy: -203.541047 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -42.429 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -561.464636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671492 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.921 local terms energy: -167.738039 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -886.161628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.161628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.625272 (E_RNA) where: Base-Base interactions energy: -599.860 where: short stacking energy: -264.045 Base-Backbone interact. energy: 0.691 local terms energy: -287.456373 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -79.724 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: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -867.432461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.432461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.651315 (E_RNA) where: Base-Base interactions energy: -595.192 where: short stacking energy: -250.161 Base-Backbone interact. energy: -0.902 local terms energy: -271.557024 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -845.753073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.753073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.919373 (E_RNA) where: Base-Base interactions energy: -593.043 where: short stacking energy: -251.068 Base-Backbone interact. energy: 0.559 local terms energy: -254.435340 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -66.950 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -814.272176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.272176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.136207 (E_RNA) where: Base-Base interactions energy: -566.537 where: short stacking energy: -232.079 Base-Backbone interact. energy: -0.874 local terms energy: -247.725948 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -64.689 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -812.107371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.928978 (E_RNA) where: Base-Base interactions energy: -564.679 where: short stacking energy: -220.726 Base-Backbone interact. energy: -0.376 local terms energy: -247.873586 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -769.251178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.251178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.228876 (E_RNA) where: Base-Base interactions energy: -541.180 where: short stacking energy: -212.351 Base-Backbone interact. energy: -0.280 local terms energy: -229.769559 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 1.978 (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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -764.502984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.502984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.897678 (E_RNA) where: Base-Base interactions energy: -528.933 where: short stacking energy: -215.108 Base-Backbone interact. energy: -0.510 local terms energy: -235.455149 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -63.653 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -695.904786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.904786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.016467 (E_RNA) where: Base-Base interactions energy: -484.721 where: short stacking energy: -193.012 Base-Backbone interact. energy: -0.390 local terms energy: -214.905580 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -721.240034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.240034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.567292 (E_RNA) where: Base-Base interactions energy: -511.223 where: short stacking energy: -197.599 Base-Backbone interact. energy: -1.025 local terms energy: -211.319252 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -54.448 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -556.579213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115090 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -151.362 Base-Backbone interact. energy: 1.565 local terms energy: -172.102257 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -872.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.189020 (E_RNA) where: Base-Base interactions energy: -593.010 where: short stacking energy: -245.358 Base-Backbone interact. energy: -0.592 local terms energy: -279.587488 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -874.964784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.964784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.428534 (E_RNA) where: Base-Base interactions energy: -600.720 where: short stacking energy: -263.557 Base-Backbone interact. energy: -0.318 local terms energy: -275.389842 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -73.542 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -841.367747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.367747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.526128 (E_RNA) where: Base-Base interactions energy: -574.713 where: short stacking energy: -241.800 Base-Backbone interact. energy: 0.836 local terms energy: -267.649263 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -818.233256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.233256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.886177 (E_RNA) where: Base-Base interactions energy: -567.090 where: short stacking energy: -236.172 Base-Backbone interact. energy: -0.559 local terms energy: -251.237180 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -67.052 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -797.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.325994 (E_RNA) where: Base-Base interactions energy: -551.261 where: short stacking energy: -221.852 Base-Backbone interact. energy: -1.777 local terms energy: -245.288764 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -775.940891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.940891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.638510 (E_RNA) where: Base-Base interactions energy: -542.673 where: short stacking energy: -228.706 Base-Backbone interact. energy: 0.337 local terms energy: -234.302903 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -735.825496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.825496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.135858 (E_RNA) where: Base-Base interactions energy: -533.589 where: short stacking energy: -213.611 Base-Backbone interact. energy: -1.467 local terms energy: -203.080128 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -56.960 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -737.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.867033 (E_RNA) where: Base-Base interactions energy: -538.598 where: short stacking energy: -218.520 Base-Backbone interact. energy: 4.306 local terms energy: -204.575494 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 1.395 (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: 480 Temperature: 1.300000 Total energy: -689.836918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.836918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.652610 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -194.848 Base-Backbone interact. energy: 0.209 local terms energy: -228.849529 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -547.864677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030158 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -141.987 Base-Backbone interact. energy: -1.441 local terms energy: -162.694544 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 6.165 (S_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: 481 Temperature: 0.900000 Total energy: -873.765888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.765888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.154001 (E_RNA) where: Base-Base interactions energy: -601.062 where: short stacking energy: -246.374 Base-Backbone interact. energy: -0.280 local terms energy: -272.811138 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -875.899181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.899181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.543700 (E_RNA) where: Base-Base interactions energy: -593.841 where: short stacking energy: -258.145 Base-Backbone interact. energy: 0.124 local terms energy: -282.826801 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -73.777 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -844.780924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.780924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.073143 (E_RNA) where: Base-Base interactions energy: -574.989 where: short stacking energy: -247.292 Base-Backbone interact. energy: 0.737 local terms energy: -271.821525 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -75.160 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: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -834.156630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.156630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.885951 (E_RNA) where: Base-Base interactions energy: -575.388 where: short stacking energy: -233.743 Base-Backbone interact. energy: -1.959 local terms energy: -257.539124 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -72.402 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -798.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.544093 (E_RNA) where: Base-Base interactions energy: -535.761 where: short stacking energy: -210.580 Base-Backbone interact. energy: 0.627 local terms energy: -264.410815 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -59.784 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -779.921762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.921762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.724324 (E_RNA) where: Base-Base interactions energy: -535.772 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.040 local terms energy: -244.911812 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -61.158 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -742.228620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.228620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.891025 (E_RNA) where: Base-Base interactions energy: -513.308 where: short stacking energy: -219.422 Base-Backbone interact. energy: -0.505 local terms energy: -231.077915 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -715.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.626809 (E_RNA) where: Base-Base interactions energy: -490.031 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.278 local terms energy: -226.317527 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -45.035 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -703.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.245868 (E_RNA) where: Base-Base interactions energy: -489.502 where: short stacking energy: -193.369 Base-Backbone interact. energy: -1.199 local terms energy: -213.545179 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -566.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308786 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -143.511 Base-Backbone interact. energy: 2.863 local terms energy: -185.675908 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -873.504843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.504843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.327707 (E_RNA) where: Base-Base interactions energy: -607.850 where: short stacking energy: -250.054 Base-Backbone interact. energy: -2.053 local terms energy: -264.424979 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -72.189 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -876.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.056347 (E_RNA) where: Base-Base interactions energy: -601.170 where: short stacking energy: -262.738 Base-Backbone interact. energy: -1.051 local terms energy: -274.835442 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -77.142 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: 482 Temperature: 1.000000 Total energy: -849.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.045416 (E_RNA) where: Base-Base interactions energy: -584.796 where: short stacking energy: -235.038 Base-Backbone interact. energy: -0.432 local terms energy: -265.818045 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -68.600 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -820.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.148077 (E_RNA) where: Base-Base interactions energy: -562.622 where: short stacking energy: -215.272 Base-Backbone interact. energy: 0.032 local terms energy: -261.558099 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 3.628 (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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -772.523841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.523841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.332646 (E_RNA) where: Base-Base interactions energy: -529.148 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.342 local terms energy: -245.842646 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 2.809 (S_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: 482 Temperature: 1.150000 Total energy: -784.692207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.691151 (E_RNA) where: Base-Base interactions energy: -543.829 where: short stacking energy: -211.116 Base-Backbone interact. energy: 2.317 local terms energy: -244.178882 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -61.369 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -735.493493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.493493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.496298 (E_RNA) where: Base-Base interactions energy: -500.388 where: short stacking energy: -193.452 Base-Backbone interact. energy: -0.098 local terms energy: -236.010876 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -52.822 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -732.188902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.188902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.396822 (E_RNA) where: Base-Base interactions energy: -509.962 where: short stacking energy: -207.136 Base-Backbone interact. energy: 1.567 local terms energy: -227.559454 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -711.051994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.051994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.554609 (E_RNA) where: Base-Base interactions energy: -506.193 where: short stacking energy: -198.824 Base-Backbone interact. energy: 1.873 local terms energy: -208.234681 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -55.162 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -590.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801870 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.735 local terms energy: -157.080193 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 3.202 (S_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: 483 Temperature: 0.900000 Total energy: -873.053916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.053916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.443202 (E_RNA) where: Base-Base interactions energy: -598.631 where: short stacking energy: -250.885 Base-Backbone interact. energy: 0.205 local terms energy: -275.017223 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -69.643 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -862.230612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.230612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.820045 (E_RNA) where: Base-Base interactions energy: -604.482 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.354 local terms energy: -257.983852 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -845.603668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.603668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.579361 (E_RNA) where: Base-Base interactions energy: -586.094 where: short stacking energy: -241.651 Base-Backbone interact. energy: -0.370 local terms energy: -260.115297 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -72.270 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -808.958764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.958764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.807003 (E_RNA) where: Base-Base interactions energy: -548.661 where: short stacking energy: -228.576 Base-Backbone interact. energy: -0.473 local terms energy: -260.673314 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -822.857409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.857409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.290232 (E_RNA) where: Base-Base interactions energy: -567.570 where: short stacking energy: -224.750 Base-Backbone interact. energy: 3.912 local terms energy: -259.632005 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -765.475331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.475331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.034594 (E_RNA) where: Base-Base interactions energy: -536.477 where: short stacking energy: -205.480 Base-Backbone interact. energy: -0.864 local terms energy: -228.693452 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -727.806076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.169968 (E_RNA) where: Base-Base interactions energy: -508.061 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.637 local terms energy: -220.472174 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -51.262 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -672.391968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.736261 (E_RNA) where: Base-Base interactions energy: -475.347 where: short stacking energy: -184.002 Base-Backbone interact. energy: 0.668 local terms energy: -201.057288 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 3.344 (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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -696.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.105901 (E_RNA) where: Base-Base interactions energy: -494.571 where: short stacking energy: -194.342 Base-Backbone interact. energy: -1.152 local terms energy: -202.382554 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -611.852708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.852708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.241885 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.620 local terms energy: -196.379036 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 3.389 (S_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: 484 Temperature: 0.900000 Total energy: -892.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.660756 (E_RNA) where: Base-Base interactions energy: -613.811 where: short stacking energy: -254.326 Base-Backbone interact. energy: 1.541 local terms energy: -281.390837 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -76.689 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -851.016604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.016604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.617407 (E_RNA) where: Base-Base interactions energy: -584.657 where: short stacking energy: -252.814 Base-Backbone interact. energy: -1.186 local terms energy: -265.774007 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -836.600854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.600854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.156896 (E_RNA) where: Base-Base interactions energy: -578.766 where: short stacking energy: -239.063 Base-Backbone interact. energy: -1.034 local terms energy: -257.356845 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -805.946726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.946726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.365617 (E_RNA) where: Base-Base interactions energy: -569.991 where: short stacking energy: -229.526 Base-Backbone interact. energy: -0.782 local terms energy: -235.592398 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -771.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.809719 (E_RNA) where: Base-Base interactions energy: -551.992 where: short stacking energy: -221.508 Base-Backbone interact. energy: -0.386 local terms energy: -222.915482 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -761.725442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.725442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.450335 (E_RNA) where: Base-Base interactions energy: -537.766 where: short stacking energy: -218.644 Base-Backbone interact. energy: -1.582 local terms energy: -223.102400 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -66.338 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -746.438922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.688688 (E_RNA) where: Base-Base interactions energy: -509.109 where: short stacking energy: -212.375 Base-Backbone interact. energy: 0.242 local terms energy: -238.822368 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -56.538 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -672.591943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.591943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.880654 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.550 local terms energy: -197.272401 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -36.608 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -678.504364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.504364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.022129 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.534 local terms energy: -198.407233 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -616.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671077 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.175 local terms energy: -198.529619 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -40.415 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -892.948814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.948814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.374832 (E_RNA) where: Base-Base interactions energy: -610.867 where: short stacking energy: -251.047 Base-Backbone interact. energy: -2.425 local terms energy: -281.082755 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -74.478 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -853.426691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.426691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.208054 (E_RNA) where: Base-Base interactions energy: -591.882 where: short stacking energy: -251.006 Base-Backbone interact. energy: 1.025 local terms energy: -263.351046 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -74.600 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -834.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.753893 (E_RNA) where: Base-Base interactions energy: -575.982 where: short stacking energy: -247.184 Base-Backbone interact. energy: 6.107 local terms energy: -264.879411 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -73.986 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -822.183913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.183913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.375864 (E_RNA) where: Base-Base interactions energy: -562.318 where: short stacking energy: -233.018 Base-Backbone interact. energy: -0.719 local terms energy: -260.338761 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -75.936 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -776.325111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.325111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.201972 (E_RNA) where: Base-Base interactions energy: -546.992 where: short stacking energy: -219.670 Base-Backbone interact. energy: 0.045 local terms energy: -230.253992 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -64.249 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -773.958764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.958764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.767106 (E_RNA) where: Base-Base interactions energy: -523.409 where: short stacking energy: -212.719 Base-Backbone interact. energy: -0.853 local terms energy: -250.505705 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -61.939 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -732.457175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.457175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.116192 (E_RNA) where: Base-Base interactions energy: -511.655 where: short stacking energy: -193.209 Base-Backbone interact. energy: -1.186 local terms energy: -220.275495 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -713.839046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.839046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.849508 (E_RNA) where: Base-Base interactions energy: -487.154 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.216 local terms energy: -227.479449 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -54.818 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -653.585098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.599795 (E_RNA) where: Base-Base interactions energy: -462.330 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.651 local terms energy: -193.618937 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 3.015 (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: 485 Temperature: 1.350000 Total energy: -613.713227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.327586 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -166.147 Base-Backbone interact. energy: 0.517 local terms energy: -201.064578 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -33.610 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -880.752527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.752527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.361326 (E_RNA) where: Base-Base interactions energy: -596.207 where: short stacking energy: -249.674 Base-Backbone interact. energy: -1.130 local terms energy: -284.024177 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -81.501 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -859.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.720318 (E_RNA) where: Base-Base interactions energy: -591.699 where: short stacking energy: -240.168 Base-Backbone interact. energy: -0.015 local terms energy: -268.006029 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -72.737 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -847.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.875609 (E_RNA) where: Base-Base interactions energy: -583.998 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.102 local terms energy: -263.775577 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -842.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.769843 (E_RNA) where: Base-Base interactions energy: -591.662 where: short stacking energy: -252.320 Base-Backbone interact. energy: -0.327 local terms energy: -250.780549 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -79.258 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -768.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.571997 (E_RNA) where: Base-Base interactions energy: -536.547 where: short stacking energy: -213.083 Base-Backbone interact. energy: 1.618 local terms energy: -234.643211 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -52.405 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -768.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.423655 (E_RNA) where: Base-Base interactions energy: -528.111 where: short stacking energy: -198.378 Base-Backbone interact. energy: -1.037 local terms energy: -240.275078 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -748.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.728040 (E_RNA) where: Base-Base interactions energy: -519.706 where: short stacking energy: -207.058 Base-Backbone interact. energy: -0.054 local terms energy: -229.967976 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -719.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.957584 (E_RNA) where: Base-Base interactions energy: -498.595 where: short stacking energy: -208.273 Base-Backbone interact. energy: -1.453 local terms energy: -219.909629 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -53.798 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -671.382888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058972 (E_RNA) where: Base-Base interactions energy: -463.330 where: short stacking energy: -174.441 Base-Backbone interact. energy: 0.063 local terms energy: -211.791962 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -601.215502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834246 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -164.733 Base-Backbone interact. energy: -1.738 local terms energy: -175.840996 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 3.619 (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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -890.324623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.324623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.764289 (E_RNA) where: Base-Base interactions energy: -618.718 where: short stacking energy: -266.509 Base-Backbone interact. energy: -0.150 local terms energy: -272.896637 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -76.583 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -853.943757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.943757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.079926 (E_RNA) where: Base-Base interactions energy: -594.931 where: short stacking energy: -248.540 Base-Backbone interact. energy: -0.118 local terms energy: -261.031402 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -67.945 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -860.260549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.260549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.928901 (E_RNA) where: Base-Base interactions energy: -598.054 where: short stacking energy: -252.880 Base-Backbone interact. energy: -0.112 local terms energy: -262.762287 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -75.982 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -851.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.028676 (E_RNA) where: Base-Base interactions energy: -585.330 where: short stacking energy: -253.222 Base-Backbone interact. energy: -1.668 local terms energy: -266.030965 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -78.362 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: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -808.504936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.504936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.108228 (E_RNA) where: Base-Base interactions energy: -560.405 where: short stacking energy: -211.095 Base-Backbone interact. energy: -0.415 local terms energy: -248.287959 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -56.666 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -767.361358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.361358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.449708 (E_RNA) where: Base-Base interactions energy: -533.863 where: short stacking energy: -226.766 Base-Backbone interact. energy: -0.103 local terms energy: -234.484112 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -62.861 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -759.269040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.269040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.702052 (E_RNA) where: Base-Base interactions energy: -519.442 where: short stacking energy: -202.198 Base-Backbone interact. energy: -0.462 local terms energy: -240.797811 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -65.540 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -718.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.298989 (E_RNA) where: Base-Base interactions energy: -524.729 where: short stacking energy: -197.107 Base-Backbone interact. energy: -1.363 local terms energy: -193.206864 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -54.087 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -673.080753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.080753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297280 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -188.525 Base-Backbone interact. energy: -1.412 local terms energy: -202.953815 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.940 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -633.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.531216 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -166.198 Base-Backbone interact. energy: 1.911 local terms energy: -199.853177 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -35.746 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -884.815636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.815636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.499283 (E_RNA) where: Base-Base interactions energy: -602.463 where: short stacking energy: -247.563 Base-Backbone interact. energy: -0.288 local terms energy: -282.748131 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -81.650 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -852.053699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.053699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.640324 (E_RNA) where: Base-Base interactions energy: -598.901 where: short stacking energy: -250.254 Base-Backbone interact. energy: 1.159 local terms energy: -254.897746 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -70.397 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -881.712222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.979841 (E_RNA) where: Base-Base interactions energy: -604.026 where: short stacking energy: -252.824 Base-Backbone interact. energy: -0.288 local terms energy: -278.665976 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -79.481 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -845.835554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.835554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.112925 (E_RNA) where: Base-Base interactions energy: -591.125 where: short stacking energy: -250.775 Base-Backbone interact. energy: -0.137 local terms energy: -255.463082 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -774.536407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.253949 (E_RNA) where: Base-Base interactions energy: -534.551 where: short stacking energy: -216.743 Base-Backbone interact. energy: -0.500 local terms energy: -240.203120 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -64.284 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -781.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.868884 (E_RNA) where: Base-Base interactions energy: -539.509 where: short stacking energy: -218.852 Base-Backbone interact. energy: -2.154 local terms energy: -241.205453 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -59.077 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -736.030299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.030299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.942906 (E_RNA) where: Base-Base interactions energy: -519.361 where: short stacking energy: -223.470 Base-Backbone interact. energy: -0.344 local terms energy: -218.238574 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 1.913 (S_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: 488 Temperature: 1.250000 Total energy: -740.200735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.200735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.145891 (E_RNA) where: Base-Base interactions energy: -513.604 where: short stacking energy: -207.611 Base-Backbone interact. energy: -0.262 local terms energy: -228.279752 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -66.384 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -643.144623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.144623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.484507 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -174.947 Base-Backbone interact. energy: -2.644 local terms energy: -186.536425 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -578.740332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437006 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -155.604 Base-Backbone interact. energy: -1.237 local terms energy: -155.547069 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -895.935019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.935019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.609901 (E_RNA) where: Base-Base interactions energy: -608.584 where: short stacking energy: -249.154 Base-Backbone interact. energy: -1.549 local terms energy: -287.477707 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -83.315 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -852.937807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.809087 (E_RNA) where: Base-Base interactions energy: -581.648 where: short stacking energy: -239.971 Base-Backbone interact. energy: 0.063 local terms energy: -272.223556 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -67.315 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: 489 Temperature: 1.000000 Total energy: -898.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.564768 (E_RNA) where: Base-Base interactions energy: -625.341 where: short stacking energy: -268.326 Base-Backbone interact. energy: -0.898 local terms energy: -274.326102 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -83.501 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -833.689401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.474234 (E_RNA) where: Base-Base interactions energy: -570.904 where: short stacking energy: -237.454 Base-Backbone interact. energy: -0.543 local terms energy: -263.027558 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -76.337 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -778.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.447370 (E_RNA) where: Base-Base interactions energy: -543.354 where: short stacking energy: -223.379 Base-Backbone interact. energy: -0.784 local terms energy: -235.309129 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -760.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.112837 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -209.708 Base-Backbone interact. energy: -0.116 local terms energy: -242.622483 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 1.727 (S_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: 489 Temperature: 1.200000 Total energy: -717.480804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.480804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.853819 (E_RNA) where: Base-Base interactions energy: -485.133 where: short stacking energy: -191.940 Base-Backbone interact. energy: -0.587 local terms energy: -233.134363 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -676.493324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.493324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.913297 (E_RNA) where: Base-Base interactions energy: -464.283 where: short stacking energy: -167.475 Base-Backbone interact. energy: -1.389 local terms energy: -212.241355 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -689.834410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.834410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.135418 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -177.399 Base-Backbone interact. energy: 0.551 local terms energy: -195.590360 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -570.875442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916119 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.759 local terms energy: -193.868037 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -906.451462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.451462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.937478 (E_RNA) where: Base-Base interactions energy: -622.741 where: short stacking energy: -261.639 Base-Backbone interact. energy: 0.735 local terms energy: -285.931620 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -81.622 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -859.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.080352 (E_RNA) where: Base-Base interactions energy: -591.360 where: short stacking energy: -232.951 Base-Backbone interact. energy: -0.175 local terms energy: -268.545500 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -885.608426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.608426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.297624 (E_RNA) where: Base-Base interactions energy: -615.217 where: short stacking energy: -254.984 Base-Backbone interact. energy: -1.046 local terms energy: -271.034487 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -80.394 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: 490 Temperature: 1.050000 Total energy: -828.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.540265 (E_RNA) where: Base-Base interactions energy: -577.685 where: short stacking energy: -245.713 Base-Backbone interact. energy: -0.581 local terms energy: -253.626808 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -776.499250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.499250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.913013 (E_RNA) where: Base-Base interactions energy: -534.766 where: short stacking energy: -237.024 Base-Backbone interact. energy: -0.464 local terms energy: -242.682452 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -766.676583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.676583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.966592 (E_RNA) where: Base-Base interactions energy: -522.861 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.931 local terms energy: -243.174321 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -726.822979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.822979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.543436 (E_RNA) where: Base-Base interactions energy: -493.372 where: short stacking energy: -203.106 Base-Backbone interact. energy: -0.247 local terms energy: -233.924171 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -51.341 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -684.149657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.626593 (E_RNA) where: Base-Base interactions energy: -457.059 where: short stacking energy: -182.708 Base-Backbone interact. energy: -1.084 local terms energy: -233.483895 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 7.477 (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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -691.720584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.720584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.280131 (E_RNA) where: Base-Base interactions energy: -502.871 where: short stacking energy: -203.169 Base-Backbone interact. energy: -1.363 local terms energy: -189.046074 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -51.883 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -597.517608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364759 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.406 local terms energy: -187.126436 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -902.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.156661 (E_RNA) where: Base-Base interactions energy: -615.743 where: short stacking energy: -261.159 Base-Backbone interact. energy: 0.680 local terms energy: -288.093014 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -887.785596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.785596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.877826 (E_RNA) where: Base-Base interactions energy: -627.762 where: short stacking energy: -270.732 Base-Backbone interact. energy: -0.960 local terms energy: -260.155713 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -846.451075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.451075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.225414 (E_RNA) where: Base-Base interactions energy: -585.314 where: short stacking energy: -248.288 Base-Backbone interact. energy: -0.839 local terms energy: -261.072522 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -835.702743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.702743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.080680 (E_RNA) where: Base-Base interactions energy: -578.850 where: short stacking energy: -247.796 Base-Backbone interact. energy: 1.890 local terms energy: -260.206557 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -782.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.573796 (E_RNA) where: Base-Base interactions energy: -547.814 where: short stacking energy: -221.370 Base-Backbone interact. energy: -1.183 local terms energy: -234.576499 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -62.632 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: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -775.477341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.477341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.048912 (E_RNA) where: Base-Base interactions energy: -529.922 where: short stacking energy: -219.335 Base-Backbone interact. energy: -0.876 local terms energy: -245.251459 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -72.979 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -734.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.396095 (E_RNA) where: Base-Base interactions energy: -515.191 where: short stacking energy: -207.263 Base-Backbone interact. energy: -0.839 local terms energy: -219.366419 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -55.113 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -724.905951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.905951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.185693 (E_RNA) where: Base-Base interactions energy: -501.968 where: short stacking energy: -195.691 Base-Backbone interact. energy: 0.462 local terms energy: -224.679071 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 1.280 (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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -683.337802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.337802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.044856 (E_RNA) where: Base-Base interactions energy: -481.698 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.011 local terms energy: -203.336132 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -580.623139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711129 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.251 local terms energy: -167.890272 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -30.606 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -902.182652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.182652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.540029 (E_RNA) where: Base-Base interactions energy: -625.264 where: short stacking energy: -264.956 Base-Backbone interact. energy: -1.762 local terms energy: -276.514319 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -77.440 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -879.196671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.196671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.715862 (E_RNA) where: Base-Base interactions energy: -598.591 where: short stacking energy: -250.432 Base-Backbone interact. energy: 1.003 local terms energy: -282.128162 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -74.860 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -847.071283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.071283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.240224 (E_RNA) where: Base-Base interactions energy: -577.482 where: short stacking energy: -257.114 Base-Backbone interact. energy: -0.705 local terms energy: -271.052947 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -70.473 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -841.954479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.954479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.912104 (E_RNA) where: Base-Base interactions energy: -574.912 where: short stacking energy: -235.250 Base-Backbone interact. energy: -0.503 local terms energy: -267.497264 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -814.955533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.955533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.442207 (E_RNA) where: Base-Base interactions energy: -577.953 where: short stacking energy: -230.941 Base-Backbone interact. energy: -1.519 local terms energy: -238.273611 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -763.602662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.602662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.085925 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -207.897 Base-Backbone interact. energy: -0.205 local terms energy: -234.398114 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -60.477 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -747.422008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.422008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.825675 (E_RNA) where: Base-Base interactions energy: -530.944 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.282 local terms energy: -217.599304 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -55.554 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: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -715.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.566031 (E_RNA) where: Base-Base interactions energy: -493.767 where: short stacking energy: -199.907 Base-Backbone interact. energy: -0.296 local terms energy: -222.503297 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -60.643 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -671.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.895458 (E_RNA) where: Base-Base interactions energy: -470.328 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.509 local terms energy: -205.059001 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -564.028496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525204 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.576 local terms energy: -171.887937 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 5.497 (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: 493 Temperature: 0.900000 Total energy: -884.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.563369 (E_RNA) where: Base-Base interactions energy: -607.198 where: short stacking energy: -250.626 Base-Backbone interact. energy: -2.138 local terms energy: -276.227667 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -75.625 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -874.833593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.833593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.603332 (E_RNA) where: Base-Base interactions energy: -602.582 where: short stacking energy: -258.430 Base-Backbone interact. energy: -0.373 local terms energy: -272.648496 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -73.439 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -828.181663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.181663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.667165 (E_RNA) where: Base-Base interactions energy: -570.890 where: short stacking energy: -234.362 Base-Backbone interact. energy: 0.460 local terms energy: -258.237233 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -807.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.999299 (E_RNA) where: Base-Base interactions energy: -562.906 where: short stacking energy: -235.222 Base-Backbone interact. energy: 0.930 local terms energy: -247.023492 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -63.079 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -809.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.541500 (E_RNA) where: Base-Base interactions energy: -557.830 where: short stacking energy: -229.444 Base-Backbone interact. energy: -1.124 local terms energy: -251.587664 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -72.375 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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -771.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.529980 (E_RNA) where: Base-Base interactions energy: -526.147 where: short stacking energy: -225.555 Base-Backbone interact. energy: -0.632 local terms energy: -244.751229 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -759.860839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.860839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.844532 (E_RNA) where: Base-Base interactions energy: -531.513 where: short stacking energy: -219.953 Base-Backbone interact. energy: -0.586 local terms energy: -228.745336 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -68.867 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -725.511711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.511711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.588424 (E_RNA) where: Base-Base interactions energy: -518.117 where: short stacking energy: -205.705 Base-Backbone interact. energy: 0.273 local terms energy: -208.743630 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -56.247 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -690.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.880490 (E_RNA) where: Base-Base interactions energy: -477.046 where: short stacking energy: -189.347 Base-Backbone interact. energy: -1.280 local terms energy: -213.554666 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -43.437 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -568.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396480 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -163.756 Base-Backbone interact. energy: -1.003 local terms energy: -174.850707 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -902.759186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.759186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.627162 (E_RNA) where: Base-Base interactions energy: -616.831 where: short stacking energy: -258.731 Base-Backbone interact. energy: -0.267 local terms energy: -286.529296 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -79.028 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -854.541196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.541196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.047789 (E_RNA) where: Base-Base interactions energy: -590.513 where: short stacking energy: -243.485 Base-Backbone interact. energy: -3.178 local terms energy: -262.357224 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -70.819 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -845.929160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.929160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.239745 (E_RNA) where: Base-Base interactions energy: -578.246 where: short stacking energy: -242.644 Base-Backbone interact. energy: -0.363 local terms energy: -267.630782 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -800.350388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.350388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.060607 (E_RNA) where: Base-Base interactions energy: -554.134 where: short stacking energy: -213.554 Base-Backbone interact. energy: -0.603 local terms energy: -246.324297 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -56.695 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -812.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.178066 (E_RNA) where: Base-Base interactions energy: -567.542 where: short stacking energy: -240.201 Base-Backbone interact. energy: 0.093 local terms energy: -245.729847 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -67.721 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -793.742947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.742947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.655634 (E_RNA) where: Base-Base interactions energy: -544.861 where: short stacking energy: -234.008 Base-Backbone interact. energy: -0.065 local terms energy: -250.729046 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -740.612812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.612812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.976076 (E_RNA) where: Base-Base interactions energy: -504.028 where: short stacking energy: -206.285 Base-Backbone interact. energy: 1.666 local terms energy: -240.613990 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -58.735 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: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -728.908954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.908954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.350135 (E_RNA) where: Base-Base interactions energy: -512.399 where: short stacking energy: -208.712 Base-Backbone interact. energy: -1.192 local terms energy: -215.759782 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -697.157899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.157899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.055632 (E_RNA) where: Base-Base interactions energy: -505.956 where: short stacking energy: -199.707 Base-Backbone interact. energy: -1.204 local terms energy: -190.895378 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.337 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -578.823685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099722 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -152.643 Base-Backbone interact. energy: -1.427 local terms energy: -193.286136 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -914.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.618158 (E_RNA) where: Base-Base interactions energy: -632.210 where: short stacking energy: -270.505 Base-Backbone interact. energy: 0.819 local terms energy: -285.227401 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -79.149 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -854.451151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.451151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.508901 (E_RNA) where: Base-Base interactions energy: -579.093 where: short stacking energy: -248.339 Base-Backbone interact. energy: -0.181 local terms energy: -277.234996 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -839.745163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.745163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.823369 (E_RNA) where: Base-Base interactions energy: -569.426 where: short stacking energy: -241.135 Base-Backbone interact. energy: -0.008 local terms energy: -271.389863 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -809.881039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.881039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.082231 (E_RNA) where: Base-Base interactions energy: -568.484 where: short stacking energy: -225.506 Base-Backbone interact. energy: -0.371 local terms energy: -242.227093 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -63.436 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -781.864319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.864319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.083016 (E_RNA) where: Base-Base interactions energy: -569.307 where: short stacking energy: -203.618 Base-Backbone interact. energy: -0.653 local terms energy: -213.122322 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -53.468 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -781.526679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.526679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.500394 (E_RNA) where: Base-Base interactions energy: -539.199 where: short stacking energy: -212.400 Base-Backbone interact. energy: -0.484 local terms energy: -243.816946 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -67.014 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -731.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.588031 (E_RNA) where: Base-Base interactions energy: -504.232 where: short stacking energy: -197.262 Base-Backbone interact. energy: -0.185 local terms energy: -227.171232 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -719.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.236163 (E_RNA) where: Base-Base interactions energy: -496.574 where: short stacking energy: -203.302 Base-Backbone interact. energy: -0.644 local terms energy: -224.017909 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -58.222 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: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -692.911950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.911950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.083300 (E_RNA) where: Base-Base interactions energy: -487.763 where: short stacking energy: -188.774 Base-Backbone interact. energy: -1.218 local terms energy: -205.102167 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.153 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: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -576.388632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076398 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -154.390 Base-Backbone interact. energy: 0.529 local terms energy: -182.679961 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 4.688 (S_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: 496 Temperature: 0.900000 Total energy: -887.598849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.598849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.269397 (E_RNA) where: Base-Base interactions energy: -619.989 where: short stacking energy: -262.347 Base-Backbone interact. energy: -0.535 local terms energy: -268.745031 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -74.072 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -884.297712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.297712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.210184 (E_RNA) where: Base-Base interactions energy: -616.708 where: short stacking energy: -270.622 Base-Backbone interact. energy: -0.277 local terms energy: -270.225138 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -834.713505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.713505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530416 (E_RNA) where: Base-Base interactions energy: -567.362 where: short stacking energy: -229.276 Base-Backbone interact. energy: -1.829 local terms energy: -266.339431 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -65.512 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: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -836.759458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.759458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.891985 (E_RNA) where: Base-Base interactions energy: -573.604 where: short stacking energy: -240.041 Base-Backbone interact. energy: -0.476 local terms energy: -264.811883 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -815.305354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.305354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.917145 (E_RNA) where: Base-Base interactions energy: -578.022 where: short stacking energy: -213.282 Base-Backbone interact. energy: -0.616 local terms energy: -237.278982 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -772.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.711945 (E_RNA) where: Base-Base interactions energy: -540.042 where: short stacking energy: -222.716 Base-Backbone interact. energy: -0.713 local terms energy: -233.956614 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -60.604 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -750.542454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.542454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.407998 (E_RNA) where: Base-Base interactions energy: -520.514 where: short stacking energy: -214.909 Base-Backbone interact. energy: -1.213 local terms energy: -229.680138 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -701.919753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.919753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.811087 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -181.839 Base-Backbone interact. energy: 0.025 local terms energy: -217.635372 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -46.746 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -732.913540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.913540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.695635 (E_RNA) where: Base-Base interactions energy: -513.933 where: short stacking energy: -196.201 Base-Backbone interact. energy: 0.396 local terms energy: -220.158448 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -575.497157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.497157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029083 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.411 local terms energy: -197.587070 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 9.532 (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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -874.507923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.507923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.079271 (E_RNA) where: Base-Base interactions energy: -618.675 where: short stacking energy: -258.215 Base-Backbone interact. energy: 0.549 local terms energy: -257.953881 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -69.671 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -901.590209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.590209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.535308 (E_RNA) where: Base-Base interactions energy: -619.147 where: short stacking energy: -254.515 Base-Backbone interact. energy: -1.662 local terms energy: -282.726281 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -79.319 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -845.597478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.597478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.284303 (E_RNA) where: Base-Base interactions energy: -576.629 where: short stacking energy: -233.062 Base-Backbone interact. energy: -1.139 local terms energy: -268.516915 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -68.235 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -826.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.124673 (E_RNA) where: Base-Base interactions energy: -575.890 where: short stacking energy: -222.202 Base-Backbone interact. energy: 1.683 local terms energy: -252.917076 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -65.414 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -809.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.811684 (E_RNA) where: Base-Base interactions energy: -575.477 where: short stacking energy: -232.859 Base-Backbone interact. energy: -0.882 local terms energy: -234.452505 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -64.271 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -785.304167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.304167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.490559 (E_RNA) where: Base-Base interactions energy: -536.832 where: short stacking energy: -219.747 Base-Backbone interact. energy: -0.585 local terms energy: -250.073719 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -735.338427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.338427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.811579 (E_RNA) where: Base-Base interactions energy: -519.332 where: short stacking energy: -202.113 Base-Backbone interact. energy: -1.072 local terms energy: -215.407366 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -53.370 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -738.263220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.263220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.005419 (E_RNA) where: Base-Base interactions energy: -500.225 where: short stacking energy: -212.580 Base-Backbone interact. energy: -1.439 local terms energy: -238.341046 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -64.945 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -700.789321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.789321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.331521 (E_RNA) where: Base-Base interactions energy: -492.208 where: short stacking energy: -199.517 Base-Backbone interact. energy: -0.284 local terms energy: -209.840118 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -54.989 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -579.709712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131449 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.892 local terms energy: -180.226830 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -901.103193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.103193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.549097 (E_RNA) where: Base-Base interactions energy: -616.835 where: short stacking energy: -269.055 Base-Backbone interact. energy: 0.374 local terms energy: -285.088219 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -81.112 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -888.669337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.669337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.453495 (E_RNA) where: Base-Base interactions energy: -620.319 where: short stacking energy: -252.046 Base-Backbone interact. energy: 1.190 local terms energy: -271.325086 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -832.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.616905 (E_RNA) where: Base-Base interactions energy: -577.526 where: short stacking energy: -238.866 Base-Backbone interact. energy: 0.681 local terms energy: -257.772256 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -69.455 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -839.610685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.610685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.486499 (E_RNA) where: Base-Base interactions energy: -579.553 where: short stacking energy: -234.730 Base-Backbone interact. energy: 1.241 local terms energy: -262.174291 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -65.895 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -814.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.862817 (E_RNA) where: Base-Base interactions energy: -574.245 where: short stacking energy: -230.263 Base-Backbone interact. energy: -1.403 local terms energy: -240.214883 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -68.749 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: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -786.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.937316 (E_RNA) where: Base-Base interactions energy: -534.327 where: short stacking energy: -214.756 Base-Backbone interact. energy: -1.040 local terms energy: -251.570310 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -736.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.042028 (E_RNA) where: Base-Base interactions energy: -510.324 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.543 local terms energy: -226.175086 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -52.088 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -724.332104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.332104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.860397 (E_RNA) where: Base-Base interactions energy: -510.135 where: short stacking energy: -196.496 Base-Backbone interact. energy: -0.148 local terms energy: -214.577421 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -63.477 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -711.063884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.063884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.108689 (E_RNA) where: Base-Base interactions energy: -484.099 where: short stacking energy: -189.184 Base-Backbone interact. energy: -0.967 local terms energy: -228.042390 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. 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: -564.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883285 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -145.688 Base-Backbone interact. energy: 0.862 local terms energy: -178.041041 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -891.584441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.584441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.932700 (E_RNA) where: Base-Base interactions energy: -605.347 where: short stacking energy: -260.478 Base-Backbone interact. energy: -0.236 local terms energy: -286.348993 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -81.398 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -854.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.519530 (E_RNA) where: Base-Base interactions energy: -582.791 where: short stacking energy: -236.855 Base-Backbone interact. energy: -0.930 local terms energy: -270.798567 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -68.273 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: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -876.301148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.301148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.110179 (E_RNA) where: Base-Base interactions energy: -606.889 where: short stacking energy: -250.549 Base-Backbone interact. energy: -1.068 local terms energy: -269.152513 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -75.006 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: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -830.381090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.381090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.745577 (E_RNA) where: Base-Base interactions energy: -572.068 where: short stacking energy: -238.851 Base-Backbone interact. energy: -1.684 local terms energy: -256.993190 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -782.344349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.344349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.592069 (E_RNA) where: Base-Base interactions energy: -546.136 where: short stacking energy: -214.073 Base-Backbone interact. energy: 1.040 local terms energy: -237.495801 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -795.967544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.967544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.257343 (E_RNA) where: Base-Base interactions energy: -555.052 where: short stacking energy: -213.489 Base-Backbone interact. energy: -0.489 local terms energy: -240.716600 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -733.444439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.444439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154128 (E_RNA) where: Base-Base interactions energy: -507.593 where: short stacking energy: -204.686 Base-Backbone interact. energy: 0.424 local terms energy: -226.985124 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -726.742099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.742099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.683427 (E_RNA) where: Base-Base interactions energy: -511.986 where: short stacking energy: -204.667 Base-Backbone interact. energy: 0.179 local terms energy: -216.876419 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 1.941 (S_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: 499 Temperature: 1.300000 Total energy: -715.292517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.292517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.864795 (E_RNA) where: Base-Base interactions energy: -505.853 where: short stacking energy: -191.681 Base-Backbone interact. energy: -1.516 local terms energy: -209.496486 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -54.100 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -611.242361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.242361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673463 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -164.961 Base-Backbone interact. energy: -1.000 local terms energy: -185.940759 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -36.521 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: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -883.680165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.680165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.326164 (E_RNA) where: Base-Base interactions energy: -615.848 where: short stacking energy: -245.407 Base-Backbone interact. energy: -0.742 local terms energy: -267.736218 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -75.158 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: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -872.542496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.542496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.095788 (E_RNA) where: Base-Base interactions energy: -603.431 where: short stacking energy: -237.857 Base-Backbone interact. energy: -0.657 local terms energy: -269.007897 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -71.718 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: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -869.269707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.269707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.875141 (E_RNA) where: Base-Base interactions energy: -596.271 where: short stacking energy: -243.854 Base-Backbone interact. energy: -0.676 local terms energy: -273.928603 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -70.638 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -835.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.719896 (E_RNA) where: Base-Base interactions energy: -579.375 where: short stacking energy: -233.443 Base-Backbone interact. energy: -0.532 local terms energy: -255.813680 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -800.312122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.312122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.723084 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -234.684 Base-Backbone interact. energy: 1.293 local terms energy: -249.794805 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -775.682109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.682109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.407269 (E_RNA) where: Base-Base interactions energy: -550.787 where: short stacking energy: -218.047 Base-Backbone interact. energy: -0.430 local terms energy: -227.190396 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -736.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.676413 (E_RNA) where: Base-Base interactions energy: -516.187 where: short stacking energy: -219.444 Base-Backbone interact. energy: 0.105 local terms energy: -220.594512 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -716.737720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.737720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.872888 (E_RNA) where: Base-Base interactions energy: -503.884 where: short stacking energy: -195.928 Base-Backbone interact. energy: 0.326 local terms energy: -215.314801 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -706.978943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.978943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.584416 (E_RNA) where: Base-Base interactions energy: -503.204 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.850 local terms energy: -203.530279 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -588.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092496 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.868 local terms energy: -166.774805 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -895.899091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.899091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.371352 (E_RNA) where: Base-Base interactions energy: -611.835 where: short stacking energy: -248.395 Base-Backbone interact. energy: -2.002 local terms energy: -282.534478 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -858.908721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.908721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.651759 (E_RNA) where: Base-Base interactions energy: -605.980 where: short stacking energy: -236.252 Base-Backbone interact. energy: 1.698 local terms energy: -255.369562 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -70.027 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: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -844.363425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.363425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.729720 (E_RNA) where: Base-Base interactions energy: -573.739 where: short stacking energy: -242.120 Base-Backbone interact. energy: 0.576 local terms energy: -271.567130 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -72.001 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -801.151909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.151909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.260822 (E_RNA) where: Base-Base interactions energy: -554.516 where: short stacking energy: -228.380 Base-Backbone interact. energy: 0.943 local terms energy: -248.687184 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -73.730 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: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -811.873502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.873502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.449633 (E_RNA) where: Base-Base interactions energy: -556.184 where: short stacking energy: -232.733 Base-Backbone interact. energy: -2.379 local terms energy: -254.886101 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -67.777 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: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -752.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.062805 (E_RNA) where: Base-Base interactions energy: -526.255 where: short stacking energy: -205.871 Base-Backbone interact. energy: -0.756 local terms energy: -226.052070 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -52.877 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -755.725239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.725239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.765003 (E_RNA) where: Base-Base interactions energy: -511.673 where: short stacking energy: -203.460 Base-Backbone interact. energy: -1.151 local terms energy: -244.941440 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -57.195 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: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -696.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.861279 (E_RNA) where: Base-Base interactions energy: -475.548 where: short stacking energy: -171.619 Base-Backbone interact. energy: -1.022 local terms energy: -221.291247 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -699.244032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.244032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.206768 (E_RNA) where: Base-Base interactions energy: -481.890 where: short stacking energy: -197.547 Base-Backbone interact. energy: -1.374 local terms energy: -216.943634 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -57.072 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -603.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396190 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -159.367 Base-Backbone interact. energy: -1.643 local terms energy: -179.461095 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 44624675 moves confirmed later: 49973073 all moves confirmed: 94597748 percent of confirmed moves: 11.824718 current total energy: -886.308014 recalc. total energy: -886.308014 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 47056022 moves confirmed later: 52955025 all moves confirmed: 100011047 percent of confirmed moves: 12.501381 current total energy: -809.483137 recalc. total energy: -809.483137 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 45114576 moves confirmed later: 50106581 all moves confirmed: 95221157 percent of confirmed moves: 11.902645 current total energy: -778.040149 recalc. total energy: -778.040149 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 43809760 moves confirmed later: 48891948 all moves confirmed: 92701708 percent of confirmed moves: 11.587713 current total energy: -692.774126 recalc. total energy: -692.774126 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 48660595 moves confirmed later: 54886974 all moves confirmed: 103547569 percent of confirmed moves: 12.943446 current total energy: -717.146830 recalc. total energy: -717.146830 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 43262835 moves confirmed later: 47980812 all moves confirmed: 91243647 percent of confirmed moves: 11.405456 current total energy: -671.724471 recalc. total energy: -671.724471 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43471058 moves confirmed later: 48368757 all moves confirmed: 91839815 percent of confirmed moves: 11.479977 current total energy: -646.676434 recalc. total energy: -646.676434 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 47667765 moves confirmed later: 53678689 all moves confirmed: 101346454 percent of confirmed moves: 12.668307 current total energy: -640.567962 recalc. total energy: -640.567962 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 47531274 moves confirmed later: 53548264 all moves confirmed: 101079538 percent of confirmed moves: 12.634942 current total energy: -665.747891 recalc. total energy: -665.747891 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 44526230 moves confirmed later: 49418868 all moves confirmed: 93945098 percent of confirmed moves: 11.743137 current total energy: -529.155729 recalc. total energy: -529.155729 out arg RESULTS//1/Z0_Z1_3D_avec_aide_2-fa937f0f_01 Time of doing 8000000 iterations: 12130.926 seconds